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

C18H21ClN2O2S — CID 100909551

IUPAC(3S,7aS)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@]12CCC(=O)N1[C@@H](C(=O)N[C@H](c1ccc(Cl)cc1)C1CC1)CS2
InChIInChI=1S/C18H21ClN2O2S/c1-18-9-8-15(22)21(18)14(10-24-18)17(23)20-16(11-2-3-11)12-4-6-13(19)7-5-12/h4-7,11,14,16H,2-3,8-10H2,1H3,(H,20,23)/t14-,16+,18+/m1/s1
InChIKeyXRUKMGSMIZAEBF-HFTRVMKXSA-N
MW364.90 g/mol
LogP3.36
Rot. Bonds4

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

(3S,7aS)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 100909551) has the molecular formula C18H21ClN2O2S and a molecular weight of 364.90 g/mol. Its IUPAC name is (3S,7aS)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aS)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID100909551
Molecular FormulaC18H21ClN2O2S
Molecular Weight364.90 g/mol
Exact Mass364.10
IUPAC Name(3S,7aS)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@]12CCC(=O)N1[C@@H](C(=O)N[C@H](c1ccc(Cl)cc1)C1CC1)CS2
InChIInChI=1S/C18H21ClN2O2S/c1-18-9-8-15(22)21(18)14(10-24-18)17(23)20-16(11-2-3-11)12-4-6-13(19)7-5-12/h4-7,11,14,16H,2-3,8-10H2,1H3,(H,20,23)/t14-,16+,18+/m1/s1
InChIKeyXRUKMGSMIZAEBF-HFTRVMKXSA-N
XLogP3.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyclopropylethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 47113824
7a-methyl-5-oxo-N-(1-pyridin-4-ylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 78775666
N-(1,2-diphenylethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 43022082
(3S,7aR)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 124840822
N-[(4-ethoxyphenyl)-phenylmethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55674554
(3S,7aS)-N-cyclopentyl-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 95249508
N-(2,5-difluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42909172
(3S,7aR)-N-(2-chloro-4-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8885874
N-[2-(2-fluorophenoxy)-1-phenylethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55737287
7a-methyl-5-oxo-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55453746
(3S,7aR)-N-(5-chloro-2-piperidin-1-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 25331670
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55727397

Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,7aS)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 100909551) is (3S,7aS)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aS)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aS)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C[C@]12CCC(=O)N1[C@@H](C(=O)N[C@H](c1ccc(Cl)cc1)C1CC1)CS2.
What is the InChIKey of (3S,7aS)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is XRUKMGSMIZAEBF-HFTRVMKXSA-N. The full InChI is InChI=1S/C18H21ClN2O2S/c1-18-9-8-15(22)21(18)14(10-24-18)17(23)20-16(11-2-3-11)12-4-6-13(19)7-5-12/h4-7,11,14,16H,2-3,8-10H2,1H3,(H,20,23)/t14-,16+,18+/m1/s1.
What are the key properties of (3S,7aS)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aS)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 364.90 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 100909551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).