N-(5-chloro-2-pyrrolidin-1-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C18H22ClN3O2S — CID 25161928

IUPACN-(5-chloro-2-pyrrolidin-1-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1cc(Cl)ccc1N1CCCC1)CS2
InChIInChI=1S/C18H22ClN3O2S/c1-18-7-6-16(23)22(18)15(11-25-18)17(24)20-13-10-12(19)4-5-14(13)21-8-2-3-9-21/h4-5,10,15H,2-3,6-9,11H2,1H3,(H,20,24)
InChIKeyYATSGFGXJSTBFG-UHFFFAOYSA-N
MW379.91 g/mol
LogP3.33
Rot. Bonds3

About N-(5-chloro-2-pyrrolidin-1-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N-(5-chloro-2-pyrrolidin-1-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 25161928) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is N-(5-chloro-2-pyrrolidin-1-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyrrolidin-1-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID25161928
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC NameN-(5-chloro-2-pyrrolidin-1-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCC12CCC(=O)N1C(C(=O)Nc1cc(Cl)ccc1N1CCCC1)CS2
InChIInChI=1S/C18H22ClN3O2S/c1-18-7-6-16(23)22(18)15(11-25-18)17(24)20-13-10-12(19)4-5-14(13)21-8-2-3-9-21/h4-5,10,15H,2-3,6-9,11H2,1H3,(H,20,24)
InChIKeyYATSGFGXJSTBFG-UHFFFAOYSA-N
XLogP3.33
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

((2S,4S)-4-(4-chlorophenylamino)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44422445
((2S,4S)-4-(4-(4-chlorophenyl)piperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439333
((2S,4S)-4-(4-(3-chlorophenyl)piperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439334
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24982623
7a-methyl-5-oxo-N-(2-piperidin-1-ylphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 25162259
N-[2-(2-chloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 25162338
N-(5-chloro-2-morpholin-4-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 16550979
N-(3,4-dichlorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24686505
N-(3-chloro-4-fluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24687204
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 24982757
3-[4-(3-Chlorophenyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 25163681
(S)-N-(3-chlorophenyl)-3-formyl-2,2-dimethylthiazolidine-4-carboxamide
CID 699366

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyrrolidin-1-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-(5-chloro-2-pyrrolidin-1-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 25161928) is N-(5-chloro-2-pyrrolidin-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 N-(5-chloro-2-pyrrolidin-1-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyrrolidin-1-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CC12CCC(=O)N1C(C(=O)Nc1cc(Cl)ccc1N1CCCC1)CS2.
What is the InChIKey of N-(5-chloro-2-pyrrolidin-1-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is YATSGFGXJSTBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-18-7-6-16(23)22(18)15(11-25-18)17(24)20-13-10-12(19)4-5-14(13)21-8-2-3-9-21/h4-5,10,15H,2-3,6-9,11H2,1H3,(H,20,24).
What are the key properties of N-(5-chloro-2-pyrrolidin-1-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 379.91 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyrrolidin-1-ylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 25161928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).