(3S,7aS)-7a-methyl-5-oxo-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C21H20N4O2S — CID 39966433

IUPAC(3S,7aS)-7a-methyl-5-oxo-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@]12CCC(=O)N1[C@@H](C(=O)Nc1c(-c3ccccc3)nc3ccccn13)CS2
InChIInChI=1S/C21H20N4O2S/c1-21-11-10-17(26)25(21)15(13-28-21)20(27)23-19-18(14-7-3-2-4-8-14)22-16-9-5-6-12-24(16)19/h2-9,12,15H,10-11,13H2,1H3,(H,23,27)/t15-,21+/m1/s1
InChIKeyZKJPCJFHFWMVRS-VFNWGFHPSA-N
MW392.48 g/mol
LogP3.39
Rot. Bonds3

About (3S,7aS)-7a-methyl-5-oxo-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3S,7aS)-7a-methyl-5-oxo-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 39966433) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is (3S,7aS)-7a-methyl-5-oxo-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aS)-7a-methyl-5-oxo-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID39966433
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name(3S,7aS)-7a-methyl-5-oxo-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@]12CCC(=O)N1[C@@H](C(=O)Nc1c(-c3ccccc3)nc3ccccn13)CS2
InChIInChI=1S/C21H20N4O2S/c1-21-11-10-17(26)25(21)15(13-28-21)20(27)23-19-18(14-7-3-2-4-8-14)22-16-9-5-6-12-24(16)19/h2-9,12,15H,10-11,13H2,1H3,(H,23,27)/t15-,21+/m1/s1
InChIKeyZKJPCJFHFWMVRS-VFNWGFHPSA-N
XLogP3.39
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,7aR)-7a-methyl-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51922958
7a-methyl-5-oxo-N-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51155666
7a-methyl-N-naphthalen-2-yl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 78776661
(3S,7aR)-N-(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 124507844
(3R,7aS)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51535684
7a-methyl-3-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 51212842
(3S,7aS)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 2544015
(3R,7aR)-7a-methyl-5-oxo-N-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 26865707
(3S,7aS)-N-(2,3-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8714196
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CID 9097116
7a-methyl-N-(6-methylindolo[1,2-c]quinazolin-12-yl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55344921
7a-methyl-5-oxo-N-[2-(trifluoromethylsulfanyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-7a-methyl-5-oxo-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,7aS)-7a-methyl-5-oxo-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 39966433) is (3S,7aS)-7a-methyl-5-oxo-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aS)-7a-methyl-5-oxo-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aS)-7a-methyl-5-oxo-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1c(-c3ccccc3)nc3ccccn13)CS2.
What is the InChIKey of (3S,7aS)-7a-methyl-5-oxo-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is ZKJPCJFHFWMVRS-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-21-11-10-17(26)25(21)15(13-28-21)20(27)23-19-18(14-7-3-2-4-8-14)22-16-9-5-6-12-24(16)19/h2-9,12,15H,10-11,13H2,1H3,(H,23,27)/t15-,21+/m1/s1.
What are the key properties of (3S,7aS)-7a-methyl-5-oxo-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aS)-7a-methyl-5-oxo-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-7a-methyl-5-oxo-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 39966433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).