4-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)thiophene-2-sulfonamide

C21H23N3O3S3 — CID 53133626

IUPAC4-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)thiophene-2-sulfonamide
SMILESCc1nc(-c2csc(S(=O)(=O)NCCc3ccccc3)c2)sc1C(=O)N1CCCC1
InChIInChI=1S/C21H23N3O3S3/c1-15-19(21(25)24-11-5-6-12-24)29-20(23-15)17-13-18(28-14-17)30(26,27)22-10-9-16-7-3-2-4-8-16/h2-4,7-8,13-14,22H,5-6,9-12H2,1H3
InChIKeyNNLVKYWGAWUAEK-UHFFFAOYSA-N
MW461.63 g/mol
LogP3.94
Rot. Bonds7

About 4-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)thiophene-2-sulfonamide

4-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)thiophene-2-sulfonamide (PubChem CID 53133626) has the molecular formula C21H23N3O3S3 and a molecular weight of 461.63 g/mol. Its IUPAC name is 4-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)thiophene-2-sulfonamide
PubChem CID53133626
Molecular FormulaC21H23N3O3S3
Molecular Weight461.63 g/mol
Exact Mass461.09
IUPAC Name4-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)thiophene-2-sulfonamide
SMILESCc1nc(-c2csc(S(=O)(=O)NCCc3ccccc3)c2)sc1C(=O)N1CCCC1
InChIInChI=1S/C21H23N3O3S3/c1-15-19(21(25)24-11-5-6-12-24)29-20(23-15)17-13-18(28-14-17)30(26,27)22-10-9-16-7-3-2-4-8-16/h2-4,7-8,13-14,22H,5-6,9-12H2,1H3
InChIKeyNNLVKYWGAWUAEK-UHFFFAOYSA-N
XLogP3.94
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(thiophen-2-ylmethyl)thiophene-2-sulfonamide
CID 53133711
N-(2-chlorophenyl)-4-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide
CID 53133654
N-(2,4-dimethylphenyl)-4-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide
CID 53133619
N-[(2R)-1-(furan-2-yl)propan-2-yl]-4-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]thiophene-2-sulfonamide
CID 95092654
2-[4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46637225
2-[4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30469221
2-[1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 53031115
cyclopentyl-[4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 38391292
1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-[(2S)-2-phenylpropyl]pyrrole-3-sulfonamide
CID 95094197
1-methyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]-N-[(2R)-2-phenylpropyl]pyrrole-3-sulfonamide
CID 95094206
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 46655050
(4-benzylsulfonylpiperazin-1-yl)-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 27757478

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)thiophene-2-sulfonamide?
The IUPAC name of 4-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)thiophene-2-sulfonamide (CID 53133626) is 4-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 4-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)thiophene-2-sulfonamide?
The canonical SMILES for 4-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)thiophene-2-sulfonamide is Cc1nc(-c2csc(S(=O)(=O)NCCc3ccccc3)c2)sc1C(=O)N1CCCC1.
What is the InChIKey of 4-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)thiophene-2-sulfonamide?
The InChIKey is NNLVKYWGAWUAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S3/c1-15-19(21(25)24-11-5-6-12-24)29-20(23-15)17-13-18(28-14-17)30(26,27)22-10-9-16-7-3-2-4-8-16/h2-4,7-8,13-14,22H,5-6,9-12H2,1H3.
What are the key properties of 4-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)thiophene-2-sulfonamide?
4-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)thiophene-2-sulfonamide has a molecular weight of 461.63 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 53133626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).