(3S,7aS)-5-oxo-7a-phenyl-N-(4-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C24H27N3O2S — CID 9077500

IUPAC(3S,7aS)-5-oxo-7a-phenyl-N-(4-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESO=C(Nc1ccc(N2CCCCC2)cc1)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12
InChIInChI=1S/C24H27N3O2S/c28-22-13-14-24(18-7-3-1-4-8-18)27(22)21(17-30-24)23(29)25-19-9-11-20(12-10-19)26-15-5-2-6-16-26/h1,3-4,7-12,21H,2,5-6,13-17H2,(H,25,29)/t21-,24+/m1/s1
InChIKeyIRXRWPJCDSGMOC-QPPBQGQZSA-N
MW421.57 g/mol
LogP4.21
Rot. Bonds4

About (3S,7aS)-5-oxo-7a-phenyl-N-(4-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3S,7aS)-5-oxo-7a-phenyl-N-(4-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 9077500) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is (3S,7aS)-5-oxo-7a-phenyl-N-(4-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aS)-5-oxo-7a-phenyl-N-(4-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID9077500
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name(3S,7aS)-5-oxo-7a-phenyl-N-(4-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESO=C(Nc1ccc(N2CCCCC2)cc1)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12
InChIInChI=1S/C24H27N3O2S/c28-22-13-14-24(18-7-3-1-4-8-18)27(22)21(17-30-24)23(29)25-19-9-11-20(12-10-19)26-15-5-2-6-16-26/h1,3-4,7-12,21H,2,5-6,13-17H2,(H,25,29)/t21-,24+/m1/s1
InChIKeyIRXRWPJCDSGMOC-QPPBQGQZSA-N
XLogP4.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(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
(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)-N-(2-methylphenyl)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8714045
(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-(2,3-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
(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
7a-methyl-5-oxo-N-(4-phenylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51155666
(3S,7aS)-5-oxo-7a-phenyl-N'-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbohydrazide
CID 30750168
(3R,7aS)-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 2088761
(3R,7aR)-7a-(4-bromophenyl)-N-cycloheptyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 25499489
2-oxopropyl (3R,7aS)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979334
(3S,7aS)-N-cyclopropyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 7987237

Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-5-oxo-7a-phenyl-N-(4-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (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) is (3S,7aS)-5-oxo-7a-phenyl-N-(4-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aS)-5-oxo-7a-phenyl-N-(4-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aS)-5-oxo-7a-phenyl-N-(4-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is O=C(Nc1ccc(N2CCCCC2)cc1)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12.
What is the InChIKey of (3S,7aS)-5-oxo-7a-phenyl-N-(4-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is IRXRWPJCDSGMOC-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H27N3O2S/c28-22-13-14-24(18-7-3-1-4-8-18)27(22)21(17-30-24)23(29)25-19-9-11-20(12-10-19)26-15-5-2-6-16-26/h1,3-4,7-12,21H,2,5-6,13-17H2,(H,25,29)/t21-,24+/m1/s1.
What are the key properties of (3S,7aS)-5-oxo-7a-phenyl-N-(4-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aS)-5-oxo-7a-phenyl-N-(4-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-5-oxo-7a-phenyl-N-(4-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 9077500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).