(3S,7aS)-N-(2,3-dihydro-1H-inden-5-yl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C22H22N2O2S — CID 8920936

IUPAC(3S,7aS)-N-(2,3-dihydro-1H-inden-5-yl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCC2)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12
InChIInChI=1S/C22H22N2O2S/c25-20-11-12-22(17-7-2-1-3-8-17)24(20)19(14-27-22)21(26)23-18-10-9-15-5-4-6-16(15)13-18/h1-3,7-10,13,19H,4-6,11-12,14H2,(H,23,26)/t19-,22+/m1/s1
InChIKeyUJCIDZSWTBMNGZ-KNQAVFIVSA-N
MW378.50 g/mol
LogP3.70
Rot. Bonds3

About (3S,7aS)-N-(2,3-dihydro-1H-inden-5-yl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3S,7aS)-N-(2,3-dihydro-1H-inden-5-yl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 8920936) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is (3S,7aS)-N-(2,3-dihydro-1H-inden-5-yl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aS)-N-(2,3-dihydro-1H-inden-5-yl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID8920936
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name(3S,7aS)-N-(2,3-dihydro-1H-inden-5-yl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)CCC2)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12
InChIInChI=1S/C22H22N2O2S/c25-20-11-12-22(17-7-2-1-3-8-17)24(20)19(14-27-22)21(26)23-18-10-9-15-5-4-6-16(15)13-18/h1-3,7-10,13,19H,4-6,11-12,14H2,(H,23,26)/t19-,22+/m1/s1
InChIKeyUJCIDZSWTBMNGZ-KNQAVFIVSA-N
XLogP3.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,7aR)-N-(2,3-dihydro-1H-inden-5-yl)-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8016895
(3R,7aR)-N-(3,5-dimethylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9097133
(3S,7aS)-5-oxo-7a-phenyl-N-(4-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9077500
(3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8762518
(3R,7aS)-N-(3,5-dimethoxyphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9096787
(3S,7aS)-N-(4-ethoxyphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8745721
(3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 30712596
(3S,7aR)-N-(2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8714045
(3S,7aS)-N-(4-chloro-2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8780231
N-(9H-fluoren-2-yl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51154960
7a-methyl-N-naphthalen-2-yl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 78776661
7a-methyl-5-oxo-N-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51155666

Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-N-(2,3-dihydro-1H-inden-5-yl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,7aS)-N-(2,3-dihydro-1H-inden-5-yl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 8920936) is (3S,7aS)-N-(2,3-dihydro-1H-inden-5-yl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aS)-N-(2,3-dihydro-1H-inden-5-yl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aS)-N-(2,3-dihydro-1H-inden-5-yl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is O=C(Nc1ccc2c(c1)CCC2)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12.
What is the InChIKey of (3S,7aS)-N-(2,3-dihydro-1H-inden-5-yl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is UJCIDZSWTBMNGZ-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H22N2O2S/c25-20-11-12-22(17-7-2-1-3-8-17)24(20)19(14-27-22)21(26)23-18-10-9-15-5-4-6-16(15)13-18/h1-3,7-10,13,19H,4-6,11-12,14H2,(H,23,26)/t19-,22+/m1/s1.
What are the key properties of (3S,7aS)-N-(2,3-dihydro-1H-inden-5-yl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aS)-N-(2,3-dihydro-1H-inden-5-yl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-N-(2,3-dihydro-1H-inden-5-yl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 8920936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).