N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide

C38H36FN9O6S4 — CID 90000006

IUPACN-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ncc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5nc6ccc(F)cc6s5)c4C3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C38H36FN9O6S4/c1-46(2)15-14-25(21-55-26-8-4-3-5-9-26)41-34-32(48(51)52)18-27(19-40-34)58(53,54)45-36(50)31-22-56-38(43-31)47-16-13-23-7-6-10-28(29(23)20-47)35(49)44-37-42-30-12-11-24(39)17-33(30)57-37/h3-12,17-19,22,25H,13-16,20-21H2,1-2H3,(H,40,41)(H,45,50)(H,42,44,49)/t25-/m1/s1
InChIKeyODMXOWQXHZHOIZ-RUZDIDTESA-N
MW862.03 g/mol
LogP6.65
Rot. Bonds15

About N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide

N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 90000006) has the molecular formula C38H36FN9O6S4 and a molecular weight of 862.03 g/mol. Its IUPAC name is N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID90000006
Molecular FormulaC38H36FN9O6S4
Molecular Weight862.03 g/mol
Exact Mass861.17
IUPAC NameN-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ncc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5nc6ccc(F)cc6s5)c4C3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C38H36FN9O6S4/c1-46(2)15-14-25(21-55-26-8-4-3-5-9-26)41-34-32(48(51)52)18-27(19-40-34)58(53,54)45-36(50)31-22-56-38(43-31)47-16-13-23-7-6-10-28(29(23)20-47)35(49)44-37-42-30-12-11-24(39)17-33(30)57-37/h3-12,17-19,22,25H,13-16,20-21H2,1-2H3,(H,40,41)(H,45,50)(H,42,44,49)/t25-/m1/s1
InChIKeyODMXOWQXHZHOIZ-RUZDIDTESA-N
XLogP6.65
TPSA192.66 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.03
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide (CID 90000006) is N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ncc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5nc6ccc(F)cc6s5)c4C3)n2)cc1[N+](=O)[O-].
What is the InChIKey of N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is ODMXOWQXHZHOIZ-RUZDIDTESA-N. The full InChI is InChI=1S/C38H36FN9O6S4/c1-46(2)15-14-25(21-55-26-8-4-3-5-9-26)41-34-32(48(51)52)18-27(19-40-34)58(53,54)45-36(50)31-22-56-38(43-31)47-16-13-23-7-6-10-28(29(23)20-47)35(49)44-37-42-30-12-11-24(39)17-33(30)57-37/h3-12,17-19,22,25H,13-16,20-21H2,1-2H3,(H,40,41)(H,45,50)(H,42,44,49)/t25-/m1/s1.
What are the key properties of N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide?
N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 862.03 g/mol, XLogP of 6.65, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonyl]-2-[8-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90000006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).