5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(6-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-2-ylmethyl)thiophene-2-carboxamide;5-[6-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile;(3R)-3-[3-fluoro-6-(5-isocyanothiophen-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine;(3R)-3-[3-fluoro-6-(7-methoxy-1H-indol-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine

C120H136Cl3F3N26O10S10 — CID 158281737

IUPAC5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(6-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-2-ylmethyl)thiophene-2-carboxamide;5-[6-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile;(3R)-3-[3-fluoro-6-(5-isocyanothiophen-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine;(3R)-3-[3-fluoro-6-(7-methoxy-1H-indol-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
SMILESC=S1(=O)C[C@@](C)(c2nc(-c3cc4cccc(OC)c4[nH]3)ccc2F)N=C(N)C1(C)C.C=S1(=O)C[C@@](C)(c2nc(-c3cncc(C#N)c3)ccc2F)N=C(N)C1(C)C.C=S1(=O)C[C@@](C)(c2sc(C(=O)NCc3ccc4cnccc4c3)cc2Cl)N=C(N)C1(C)C.C=S1(=O)C[C@@](C)(c2sc(C(=O)NCc3cccc(C)n3)cc2Cl)N=C(N)C1(C)C.C=S1(=O)C[C@@](C)(c2sc(C(=O)NCc3ncccn3)cc2Cl)N=C(N)C1(C)C.[C-]#[N+]c1ccc(-c2ccc(F)c([C@]3(C)CS(=C)(=O)C(C)(C)C(N)=N3)n2)s1
InChIInChI=1S/C23H25ClN4O2S2.C22H25FN4O2S.C20H25ClN4O2S2.C19H20FN5OS.C18H22ClN5O2S2.C18H19FN4OS2/c1-22(2)21(25)28-23(3,13-32(22,4)30)19-17(24)10-18(31-19)20(29)27-11-14-5-6-16-12-26-8-7-15(16)9-14;1-21(2)20(24)27-22(3,12-30(21,5)28)19-14(23)9-10-15(26-19)16-11-13-7-6-8-17(29-4)18(13)25-16;1-12-7-6-8-13(24-12)10-23-17(26)15-9-14(21)16(28-15)20(4)11-29(5,27)19(2,3)18(22)25-20;1-18(2)17(22)25-19(3,11-27(18,4)26)16-14(20)5-6-15(24-16)13-7-12(8-21)9-23-10-13;1-17(2)16(20)24-18(3,10-28(17,4)26)14-11(19)8-12(27-14)15(25)23-9-13-21-6-5-7-22-13;1-17(2)16(20)23-18(3,10-26(17,5)24)15-11(19)6-7-12(22-15)13-8-9-14(21-4)25-13/h5-10,12H,4,11,13H2,1-3H3,(H2,25,28)(H,27,29);6-11,25H,5,12H2,1-4H3,(H2,24,27);6-9H,5,10-11H2,1-4H3,(H2,22,25)(H,23,26);5-7,9-10H,4,11H2,1-3H3,(H2,22,25);5-8H,4,9-10H2,1-3H3,(H2,20,24)(H,23,25);6-9H,5,10H2,1-3H3,(H2,20,23)/t23-,32?;22-,30?;20-,29?;19-,27?;18-,28?;18-,26?/m000000/s1
InChIKeyGKHJTSLUGBXRHE-MOQXOTOASA-N
MW2586.60 g/mol
LogP18.55
Rot. Bonds19

About 5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(6-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-2-ylmethyl)thiophene-2-carboxamide;5-[6-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile;(3R)-3-[3-fluoro-6-(5-isocyanothiophen-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine;(3R)-3-[3-fluoro-6-(7-methoxy-1H-indol-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine

5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(6-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-2-ylmethyl)thiophene-2-carboxamide;5-[6-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile;(3R)-3-[3-fluoro-6-(5-isocyanothiophen-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine;(3R)-3-[3-fluoro-6-(7-methoxy-1H-indol-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine (PubChem CID 158281737) has the molecular formula C120H136Cl3F3N26O10S10 and a molecular weight of 2586.60 g/mol. Its IUPAC name is 5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(6-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-2-ylmethyl)thiophene-2-carboxamide;5-[6-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile;(3R)-3-[3-fluoro-6-(5-isocyanothiophen-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine;(3R)-3-[3-fluoro-6-(7-methoxy-1H-indol-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(6-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-2-ylmethyl)thiophene-2-carboxamide;5-[6-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile;(3R)-3-[3-fluoro-6-(5-isocyanothiophen-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine;(3R)-3-[3-fluoro-6-(7-methoxy-1H-indol-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
PubChem CID158281737
Molecular FormulaC120H136Cl3F3N26O10S10
Molecular Weight2586.60 g/mol
Exact Mass2582.72
IUPAC Name5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(6-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-2-ylmethyl)thiophene-2-carboxamide;5-[6-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile;(3R)-3-[3-fluoro-6-(5-isocyanothiophen-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine;(3R)-3-[3-fluoro-6-(7-methoxy-1H-indol-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
SMILESC=S1(=O)C[C@@](C)(c2nc(-c3cc4cccc(OC)c4[nH]3)ccc2F)N=C(N)C1(C)C.C=S1(=O)C[C@@](C)(c2nc(-c3cncc(C#N)c3)ccc2F)N=C(N)C1(C)C.C=S1(=O)C[C@@](C)(c2sc(C(=O)NCc3ccc4cnccc4c3)cc2Cl)N=C(N)C1(C)C.C=S1(=O)C[C@@](C)(c2sc(C(=O)NCc3cccc(C)n3)cc2Cl)N=C(N)C1(C)C.C=S1(=O)C[C@@](C)(c2sc(C(=O)NCc3ncccn3)cc2Cl)N=C(N)C1(C)C.[C-]#[N+]c1ccc(-c2ccc(F)c([C@]3(C)CS(=C)(=O)C(C)(C)C(N)=N3)n2)s1
InChIInChI=1S/C23H25ClN4O2S2.C22H25FN4O2S.C20H25ClN4O2S2.C19H20FN5OS.C18H22ClN5O2S2.C18H19FN4OS2/c1-22(2)21(25)28-23(3,13-32(22,4)30)19-17(24)10-18(31-19)20(29)27-11-14-5-6-16-12-26-8-7-15(16)9-14;1-21(2)20(24)27-22(3,12-30(21,5)28)19-14(23)9-10-15(26-19)16-11-13-7-6-8-17(29-4)18(13)25-16;1-12-7-6-8-13(24-12)10-23-17(26)15-9-14(21)16(28-15)20(4)11-29(5,27)19(2,3)18(22)25-20;1-18(2)17(22)25-19(3,11-27(18,4)26)16-14(20)5-6-15(24-16)13-7-12(8-21)9-23-10-13;1-17(2)16(20)24-18(3,10-28(17,4)26)14-11(19)8-12(27-14)15(25)23-9-13-21-6-5-7-22-13;1-17(2)16(20)23-18(3,10-26(17,5)24)15-11(19)6-7-12(22-15)13-8-9-14(21-4)25-13/h5-10,12H,4,11,13H2,1-3H3,(H2,25,28)(H,27,29);6-11,25H,5,12H2,1-4H3,(H2,24,27);6-9H,5,10-11H2,1-4H3,(H2,22,25)(H,23,26);5-7,9-10H,4,11H2,1-3H3,(H2,22,25);5-8H,4,9-10H2,1-3H3,(H2,20,24)(H,23,25);6-9H,5,10H2,1-3H3,(H2,20,23)/t23-,32?;22-,30?;20-,29?;19-,27?;18-,28?;18-,26?/m000000/s1
InChIKeyGKHJTSLUGBXRHE-MOQXOTOASA-N
XLogP18.55
TPSA576.29 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds19
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002586.60
LogP ≤ 518.55
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(6-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-2-ylmethyl)thiophene-2-carboxamide;5-[6-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile;(3R)-3-[3-fluoro-6-(5-isocyanothiophen-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine;(3R)-3-[3-fluoro-6-(7-methoxy-1H-indol-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-isocyanopyridine;2-(4-chloro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-methylpyridine;3-(4-chloro-5-propan-2-ylthiophen-2-yl)-5-prop-1-ynylpyridine;5-(4-chloro-5-propan-2-ylthiophen-2-yl)pyrimidine;2-(4-fluoro-5-propan-2-ylthiophen-2-yl)-7-methoxy-1H-indole;methyl 5-(4-chloro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;methyl 5-(4-fluoro-5-propan-2-ylthiophen-2-yl)-1H-pyrrole-2-carboxylate;3-(5-propan-2-ylthiophen-3-yl)-5-prop-1-ynylpyridine
CID 159704559

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(6-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-2-ylmethyl)thiophene-2-carboxamide;5-[6-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile;(3R)-3-[3-fluoro-6-(5-isocyanothiophen-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine;(3R)-3-[3-fluoro-6-(7-methoxy-1H-indol-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The IUPAC name of 5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(6-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-2-ylmethyl)thiophene-2-carboxamide;5-[6-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile;(3R)-3-[3-fluoro-6-(5-isocyanothiophen-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine;(3R)-3-[3-fluoro-6-(7-methoxy-1H-indol-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine (CID 158281737) is 5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(6-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-2-ylmethyl)thiophene-2-carboxamide;5-[6-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile;(3R)-3-[3-fluoro-6-(5-isocyanothiophen-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine;(3R)-3-[3-fluoro-6-(7-methoxy-1H-indol-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for 5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(6-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-2-ylmethyl)thiophene-2-carboxamide;5-[6-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile;(3R)-3-[3-fluoro-6-(5-isocyanothiophen-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine;(3R)-3-[3-fluoro-6-(7-methoxy-1H-indol-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for 5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(6-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-2-ylmethyl)thiophene-2-carboxamide;5-[6-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile;(3R)-3-[3-fluoro-6-(5-isocyanothiophen-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine;(3R)-3-[3-fluoro-6-(7-methoxy-1H-indol-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine is C=S1(=O)C[C@@](C)(c2nc(-c3cc4cccc(OC)c4[nH]3)ccc2F)N=C(N)C1(C)C.C=S1(=O)C[C@@](C)(c2nc(-c3cncc(C#N)c3)ccc2F)N=C(N)C1(C)C.C=S1(=O)C[C@@](C)(c2sc(C(=O)NCc3ccc4cnccc4c3)cc2Cl)N=C(N)C1(C)C.C=S1(=O)C[C@@](C)(c2sc(C(=O)NCc3cccc(C)n3)cc2Cl)N=C(N)C1(C)C.C=S1(=O)C[C@@](C)(c2sc(C(=O)NCc3ncccn3)cc2Cl)N=C(N)C1(C)C.[C-]#[N+]c1ccc(-c2ccc(F)c([C@]3(C)CS(=C)(=O)C(C)(C)C(N)=N3)n2)s1.
What is the InChIKey of 5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(6-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-2-ylmethyl)thiophene-2-carboxamide;5-[6-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile;(3R)-3-[3-fluoro-6-(5-isocyanothiophen-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine;(3R)-3-[3-fluoro-6-(7-methoxy-1H-indol-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
The InChIKey is GKHJTSLUGBXRHE-MOQXOTOASA-N. The full InChI is InChI=1S/C23H25ClN4O2S2.C22H25FN4O2S.C20H25ClN4O2S2.C19H20FN5OS.C18H22ClN5O2S2.C18H19FN4OS2/c1-22(2)21(25)28-23(3,13-32(22,4)30)19-17(24)10-18(31-19)20(29)27-11-14-5-6-16-12-26-8-7-15(16)9-14;1-21(2)20(24)27-22(3,12-30(21,5)28)19-14(23)9-10-15(26-19)16-11-13-7-6-8-17(29-4)18(13)25-16;1-12-7-6-8-13(24-12)10-23-17(26)15-9-14(21)16(28-15)20(4)11-29(5,27)19(2,3)18(22)25-20;1-18(2)17(22)25-19(3,11-27(18,4)26)16-14(20)5-6-15(24-16)13-7-12(8-21)9-23-10-13;1-17(2)16(20)24-18(3,10-28(17,4)26)14-11(19)8-12(27-14)15(25)23-9-13-21-6-5-7-22-13;1-17(2)16(20)23-18(3,10-26(17,5)24)15-11(19)6-7-12(22-15)13-8-9-14(21-4)25-13/h5-10,12H,4,11,13H2,1-3H3,(H2,25,28)(H,27,29);6-11,25H,5,12H2,1-4H3,(H2,24,27);6-9H,5,10-11H2,1-4H3,(H2,22,25)(H,23,26);5-7,9-10H,4,11H2,1-3H3,(H2,22,25);5-8H,4,9-10H2,1-3H3,(H2,20,24)(H,23,25);6-9H,5,10H2,1-3H3,(H2,20,23)/t23-,32?;22-,30?;20-,29?;19-,27?;18-,28?;18-,26?/m000000/s1.
What are the key properties of 5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(6-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-2-ylmethyl)thiophene-2-carboxamide;5-[6-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile;(3R)-3-[3-fluoro-6-(5-isocyanothiophen-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine;(3R)-3-[3-fluoro-6-(7-methoxy-1H-indol-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine?
5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(6-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-2-ylmethyl)thiophene-2-carboxamide;5-[6-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile;(3R)-3-[3-fluoro-6-(5-isocyanothiophen-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine;(3R)-3-[3-fluoro-6-(7-methoxy-1H-indol-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine has a molecular weight of 2586.60 g/mol, XLogP of 18.55, 19 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(isoquinolin-6-ylmethyl)thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(6-methyl-2-pyridinyl)methyl]thiophene-2-carboxamide;5-[(3S)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-2-ylmethyl)thiophene-2-carboxamide;5-[6-[(3R)-5-amino-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-3-yl]-5-fluoro-2-pyridinyl]pyridine-3-carbonitrile;(3R)-3-[3-fluoro-6-(5-isocyanothiophen-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine;(3R)-3-[3-fluoro-6-(7-methoxy-1H-indol-2-yl)-2-pyridinyl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 158281737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).