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

C19H30N2O2S — CID 95603093

IUPAC(3S,7aR)-N-cyclopropyl-N-(4-ethylcyclohexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCC1CCC(N(C(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)C2CC2)CC1
InChIInChI=1S/C19H30N2O2S/c1-3-13-4-6-14(7-5-13)20(15-8-9-15)18(23)16-12-24-19(2)11-10-17(22)21(16)19/h13-16H,3-12H2,1-2H3/t13?,14?,16-,19-/m1/s1
InChIKeyKFDGEVGFBNOKKN-GFTQOHIISA-N
MW350.53 g/mol
LogP3.40
Rot. Bonds4

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

(3S,7aR)-N-cyclopropyl-N-(4-ethylcyclohexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 95603093) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is (3S,7aR)-N-cyclopropyl-N-(4-ethylcyclohexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aR)-N-cyclopropyl-N-(4-ethylcyclohexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID95603093
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name(3S,7aR)-N-cyclopropyl-N-(4-ethylcyclohexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCC1CCC(N(C(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)C2CC2)CC1
InChIInChI=1S/C19H30N2O2S/c1-3-13-4-6-14(7-5-13)20(15-8-9-15)18(23)16-12-24-19(2)11-10-17(22)21(16)19/h13-16H,3-12H2,1-2H3/t13?,14?,16-,19-/m1/s1
InChIKeyKFDGEVGFBNOKKN-GFTQOHIISA-N
XLogP3.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,7aR)-N-cyclopropyl-N-(4-ethylcyclohexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-N-cyclopropyl-N-(4-ethylcyclohexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,7aR)-N-cyclopropyl-N-(4-ethylcyclohexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 95603093) is (3S,7aR)-N-cyclopropyl-N-(4-ethylcyclohexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aR)-N-cyclopropyl-N-(4-ethylcyclohexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aR)-N-cyclopropyl-N-(4-ethylcyclohexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CCC1CCC(N(C(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)C2CC2)CC1.
What is the InChIKey of (3S,7aR)-N-cyclopropyl-N-(4-ethylcyclohexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is KFDGEVGFBNOKKN-GFTQOHIISA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-3-13-4-6-14(7-5-13)20(15-8-9-15)18(23)16-12-24-19(2)11-10-17(22)21(16)19/h13-16H,3-12H2,1-2H3/t13?,14?,16-,19-/m1/s1.
What are the key properties of (3S,7aR)-N-cyclopropyl-N-(4-ethylcyclohexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aR)-N-cyclopropyl-N-(4-ethylcyclohexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 350.53 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-N-cyclopropyl-N-(4-ethylcyclohexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 95603093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).