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

C17H20N2O2S — CID 7987237

IUPAC(3S,7aS)-N-cyclopropyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1ccc([C@@]23CCC(=O)N2[C@@H](C(=O)NC2CC2)CS3)cc1
InChIInChI=1S/C17H20N2O2S/c1-11-2-4-12(5-3-11)17-9-8-15(20)19(17)14(10-22-17)16(21)18-13-6-7-13/h2-5,13-14H,6-10H2,1H3,(H,18,21)/t14-,17+/m1/s1
InChIKeyJNBJOOFFEFGYCS-PBHICJAKSA-N
MW316.43 g/mol
LogP2.16
Rot. Bonds3

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

(3S,7aS)-N-cyclopropyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 7987237) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is (3S,7aS)-N-cyclopropyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aS)-N-cyclopropyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID7987237
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name(3S,7aS)-N-cyclopropyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCc1ccc([C@@]23CCC(=O)N2[C@@H](C(=O)NC2CC2)CS3)cc1
InChIInChI=1S/C17H20N2O2S/c1-11-2-4-12(5-3-11)17-9-8-15(20)19(17)14(10-22-17)16(21)18-13-6-7-13/h2-5,13-14H,6-10H2,1H3,(H,18,21)/t14-,17+/m1/s1
InChIKeyJNBJOOFFEFGYCS-PBHICJAKSA-N
XLogP2.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-N-cyclopropyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,7aS)-N-cyclopropyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 7987237) is (3S,7aS)-N-cyclopropyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aS)-N-cyclopropyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aS)-N-cyclopropyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is Cc1ccc([C@@]23CCC(=O)N2[C@@H](C(=O)NC2CC2)CS3)cc1.
What is the InChIKey of (3S,7aS)-N-cyclopropyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is JNBJOOFFEFGYCS-PBHICJAKSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-11-2-4-12(5-3-11)17-9-8-15(20)19(17)14(10-22-17)16(21)18-13-6-7-13/h2-5,13-14H,6-10H2,1H3,(H,18,21)/t14-,17+/m1/s1.
What are the key properties of (3S,7aS)-N-cyclopropyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aS)-N-cyclopropyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-N-cyclopropyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 7987237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).