(2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

C20H21N3O4S3 — CID 41397937

IUPAC(2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)sc2C)cc1
InChIInChI=1S/C20H21N3O4S3/c1-13-18(14-7-9-15(27-2)10-8-14)21-20(29-13)22-19(24)16-5-3-11-23(16)30(25,26)17-6-4-12-28-17/h4,6-10,12,16H,3,5,11H2,1-2H3,(H,21,22,24)/t16-/m0/s1
InChIKeyGJCBVVUXDOUHNM-INIZCTEOSA-N
MW463.61 g/mol
LogP3.98
Rot. Bonds6

About (2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

(2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 41397937) has the molecular formula C20H21N3O4S3 and a molecular weight of 463.61 g/mol. Its IUPAC name is (2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID41397937
Molecular FormulaC20H21N3O4S3
Molecular Weight463.61 g/mol
Exact Mass463.07
IUPAC Name(2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)sc2C)cc1
InChIInChI=1S/C20H21N3O4S3/c1-13-18(14-7-9-15(27-2)10-8-14)21-20(29-13)22-19(24)16-5-3-11-23(16)30(25,26)17-6-4-12-28-17/h4,6-10,12,16H,3,5,11H2,1-2H3,(H,21,22,24)/t16-/m0/s1
InChIKeyGJCBVVUXDOUHNM-INIZCTEOSA-N
XLogP3.98
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26291752
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51240990
N-(4-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826294
ethyl 2-[[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16827626
N-(2-methoxyphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341707
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829217
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830697
(2R)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 41166645
N-(6-methyl-2-pyridinyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826437
N-(3,4-dimethylphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341686
N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 44975979
(2S)-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2475120

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (CID 41397937) is (2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is COc1ccc(-c2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)sc2C)cc1.
What is the InChIKey of (2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is GJCBVVUXDOUHNM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O4S3/c1-13-18(14-7-9-15(27-2)10-8-14)21-20(29-13)22-19(24)16-5-3-11-23(16)30(25,26)17-6-4-12-28-17/h4,6-10,12,16H,3,5,11H2,1-2H3,(H,21,22,24)/t16-/m0/s1.
What are the key properties of (2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
(2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 463.61 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 41397937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).