(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

C19H24ClN3O2S — CID 25331670

IUPAC(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
SMILESC[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1cc(Cl)ccc1N1CCCCC1)CS2
InChIInChI=1S/C19H24ClN3O2S/c1-19-8-7-17(24)23(19)16(12-26-19)18(25)21-14-11-13(20)5-6-15(14)22-9-3-2-4-10-22/h5-6,11,16H,2-4,7-10,12H2,1H3,(H,21,25)/t16-,19-/m1/s1
InChIKeyZFOWJXWDAZUSBD-VQIMIIECSA-N
MW393.94 g/mol
LogP3.72
Rot. Bonds3

About (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

(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 (PubChem CID 25331670) has the molecular formula C19H24ClN3O2S and a molecular weight of 393.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25331670
Molecular FormulaC19H24ClN3O2S
Molecular Weight393.94 g/mol
Exact Mass393.13
IUPAC Name(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
SMILESC[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1cc(Cl)ccc1N1CCCCC1)CS2
InChIInChI=1S/C19H24ClN3O2S/c1-19-8-7-17(24)23(19)16(12-26-19)18(25)21-14-11-13(20)5-6-15(14)22-9-3-2-4-10-22/h5-6,11,16H,2-4,7-10,12H2,1H3,(H,21,25)/t16-,19-/m1/s1
InChIKeyZFOWJXWDAZUSBD-VQIMIIECSA-N
XLogP3.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
(3R,7aR)-N-(5-chloro-2-phenoxyphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 31302097
(3R,7aS)-7a-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 30825440
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-(4-bromo-2-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42888198
(3S,7aS)-N-(2,3-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 8714196
[2-(2,5-dichloroanilino)-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823185
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 16603117
N-(4,5-dimethoxy-2-methylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42908259
(3R,7aR)-N-(3,5-dimethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 9097116
(3S,7aS)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 95330768

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1cc(Cl)ccc1N1CCCCC1)CS2.
What is the InChIKey of (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?
The InChIKey is ZFOWJXWDAZUSBD-VQIMIIECSA-N. The full InChI is InChI=1S/C19H24ClN3O2S/c1-19-8-7-17(24)23(19)16(12-26-19)18(25)21-14-11-13(20)5-6-15(14)22-9-3-2-4-10-22/h5-6,11,16H,2-4,7-10,12H2,1H3,(H,21,25)/t16-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 393.94 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25331670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).