ethyl 2-[4-[2-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;ethyl 2-[4-[2-(2-imidazol-1-yl-2-oxoethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;methane;(2S)-pyrrolidine-2-carboxamide;sulfane

C49H72N10O8S4 — CID 163993519

IUPACethyl 2-[4-[2-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;ethyl 2-[4-[2-(2-imidazol-1-yl-2-oxoethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;methane;(2S)-pyrrolidine-2-carboxamide;sulfane
SMILESC.C.CCOC(=O)C(C)(C)c1cc(-c2sc(CC(=O)N3CCC[C@H]3C(N)=O)nc2C)ccn1.CCOC(=O)C(C)(C)c1cc(-c2sc(CC(=O)n3ccnc3)nc2C)ccn1.NC(=O)[C@@H]1CCCN1.S.S
InChIInChI=1S/C22H28N4O4S.C20H22N4O3S.C5H10N2O.2CH4.2H2S/c1-5-30-21(29)22(3,4)16-11-14(8-9-24-16)19-13(2)25-17(31-19)12-18(27)26-10-6-7-15(26)20(23)28;1-5-27-19(26)20(3,4)15-10-14(6-7-22-15)18-13(2)23-16(28-18)11-17(25)24-9-8-21-12-24;6-5(8)4-2-1-3-7-4;;;;/h8-9,11,15H,5-7,10,12H2,1-4H3,(H2,23,28);6-10,12H,5,11H2,1-4H3;4,7H,1-3H2,(H2,6,8);2*1H4;2*1H2/t15-;;4-;;;;/m0.0..../s1
InChIKeyUCRKXRSIHSQHTL-FQADKAGISA-N
MW1057.44 g/mol
LogP6.53
Rot. Bonds14

About ethyl 2-[4-[2-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;ethyl 2-[4-[2-(2-imidazol-1-yl-2-oxoethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;methane;(2S)-pyrrolidine-2-carboxamide;sulfane

ethyl 2-[4-[2-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;ethyl 2-[4-[2-(2-imidazol-1-yl-2-oxoethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;methane;(2S)-pyrrolidine-2-carboxamide;sulfane (PubChem CID 163993519) has the molecular formula C49H72N10O8S4 and a molecular weight of 1057.44 g/mol. Its IUPAC name is ethyl 2-[4-[2-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;ethyl 2-[4-[2-(2-imidazol-1-yl-2-oxoethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;methane;(2S)-pyrrolidine-2-carboxamide;sulfane.

Molecular Properties

Compound Nameethyl 2-[4-[2-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;ethyl 2-[4-[2-(2-imidazol-1-yl-2-oxoethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;methane;(2S)-pyrrolidine-2-carboxamide;sulfane
PubChem CID163993519
Molecular FormulaC49H72N10O8S4
Molecular Weight1057.44 g/mol
Exact Mass1056.44
IUPAC Nameethyl 2-[4-[2-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;ethyl 2-[4-[2-(2-imidazol-1-yl-2-oxoethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;methane;(2S)-pyrrolidine-2-carboxamide;sulfane
SMILESC.C.CCOC(=O)C(C)(C)c1cc(-c2sc(CC(=O)N3CCC[C@H]3C(N)=O)nc2C)ccn1.CCOC(=O)C(C)(C)c1cc(-c2sc(CC(=O)n3ccnc3)nc2C)ccn1.NC(=O)[C@@H]1CCCN1.S.S
InChIInChI=1S/C22H28N4O4S.C20H22N4O3S.C5H10N2O.2CH4.2H2S/c1-5-30-21(29)22(3,4)16-11-14(8-9-24-16)19-13(2)25-17(31-19)12-18(27)26-10-6-7-15(26)20(23)28;1-5-27-19(26)20(3,4)15-10-14(6-7-22-15)18-13(2)23-16(28-18)11-17(25)24-9-8-21-12-24;6-5(8)4-2-1-3-7-4;;;;/h8-9,11,15H,5-7,10,12H2,1-4H3,(H2,23,28);6-10,12H,5,11H2,1-4H3;4,7H,1-3H2,(H2,6,8);2*1H4;2*1H2/t15-;;4-;;;;/m0.0..../s1
InChIKeyUCRKXRSIHSQHTL-FQADKAGISA-N
XLogP6.53
TPSA257.57 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.44
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze ethyl 2-[4-[2-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;ethyl 2-[4-[2-(2-imidazol-1-yl-2-oxoethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;methane;(2S)-pyrrolidine-2-carboxamide;sulfane with MolForge

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Related Compounds

(2S)-1-[2-[4-(trideuteriomethyl)-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]acetyl]pyrrolidine-2-carboxamide
CID 158451190
(2S)-1-[2-[5-[2-(2-fluorophenyl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetyl]pyrrolidine-2-carboxamide
CID 147737858
(2S,4S)-1-[2-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetyl]-4-ethylpyrrolidine-2-carboxamide
CID 163633721
1-N-[4-methyl-5-[2-(1,1,1,2-tetrafluoropropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 146697209
(2S)-1-[2-[5-[2-(1-methylcyclobutyl)-4-pyridinyl]-1,3-thiazol-2-yl]acetyl]pyrrolidine-2-carboxamide
CID 162215945
(2S)-1-N-[5-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]propan-2-yl]-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293680
tert-butyl 3-[(2S)-1-[[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-2-yl]-3-(18O)oxopropanoate
CID 163662099
2-carbamothioyl-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 171535071
1-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide
CID 56922956
(2S)-1-N-[5-[2-(diethylamino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293740
1-[(2S)-piperidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 104912709
2-formyl-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 163812256

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;ethyl 2-[4-[2-(2-imidazol-1-yl-2-oxoethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;methane;(2S)-pyrrolidine-2-carboxamide;sulfane?
The IUPAC name of ethyl 2-[4-[2-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;ethyl 2-[4-[2-(2-imidazol-1-yl-2-oxoethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;methane;(2S)-pyrrolidine-2-carboxamide;sulfane (CID 163993519) is ethyl 2-[4-[2-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;ethyl 2-[4-[2-(2-imidazol-1-yl-2-oxoethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;methane;(2S)-pyrrolidine-2-carboxamide;sulfane.
What is the SMILES notation for ethyl 2-[4-[2-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;ethyl 2-[4-[2-(2-imidazol-1-yl-2-oxoethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;methane;(2S)-pyrrolidine-2-carboxamide;sulfane?
The canonical SMILES for ethyl 2-[4-[2-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;ethyl 2-[4-[2-(2-imidazol-1-yl-2-oxoethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;methane;(2S)-pyrrolidine-2-carboxamide;sulfane is C.C.CCOC(=O)C(C)(C)c1cc(-c2sc(CC(=O)N3CCC[C@H]3C(N)=O)nc2C)ccn1.CCOC(=O)C(C)(C)c1cc(-c2sc(CC(=O)n3ccnc3)nc2C)ccn1.NC(=O)[C@@H]1CCCN1.S.S.
What is the InChIKey of ethyl 2-[4-[2-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;ethyl 2-[4-[2-(2-imidazol-1-yl-2-oxoethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;methane;(2S)-pyrrolidine-2-carboxamide;sulfane?
The InChIKey is UCRKXRSIHSQHTL-FQADKAGISA-N. The full InChI is InChI=1S/C22H28N4O4S.C20H22N4O3S.C5H10N2O.2CH4.2H2S/c1-5-30-21(29)22(3,4)16-11-14(8-9-24-16)19-13(2)25-17(31-19)12-18(27)26-10-6-7-15(26)20(23)28;1-5-27-19(26)20(3,4)15-10-14(6-7-22-15)18-13(2)23-16(28-18)11-17(25)24-9-8-21-12-24;6-5(8)4-2-1-3-7-4;;;;/h8-9,11,15H,5-7,10,12H2,1-4H3,(H2,23,28);6-10,12H,5,11H2,1-4H3;4,7H,1-3H2,(H2,6,8);2*1H4;2*1H2/t15-;;4-;;;;/m0.0..../s1.
What are the key properties of ethyl 2-[4-[2-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;ethyl 2-[4-[2-(2-imidazol-1-yl-2-oxoethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;methane;(2S)-pyrrolidine-2-carboxamide;sulfane?
ethyl 2-[4-[2-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;ethyl 2-[4-[2-(2-imidazol-1-yl-2-oxoethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;methane;(2S)-pyrrolidine-2-carboxamide;sulfane has a molecular weight of 1057.44 g/mol, XLogP of 6.53, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;ethyl 2-[4-[2-(2-imidazol-1-yl-2-oxoethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]-2-methylpropanoate;methane;(2S)-pyrrolidine-2-carboxamide;sulfane is sourced from PubChem (CID 163993519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).