N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide

C24H27N3O3S2 — CID 16832294

IUPACN-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)(C)c1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)n2)cc1
InChIInChI=1S/C24H27N3O3S2/c1-24(2,3)19-11-9-17(10-12-19)21-16-31-23(25-21)26-22(28)18-7-6-8-20(15-18)32(29,30)27-13-4-5-14-27/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,25,26,28)
InChIKeyPMCKPDNGOMXTBQ-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.14
Rot. Bonds5

About N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 16832294) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID16832294
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC NameN-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)(C)c1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)n2)cc1
InChIInChI=1S/C24H27N3O3S2/c1-24(2,3)19-11-9-17(10-12-19)21-16-31-23(25-21)26-22(28)18-7-6-8-20(15-18)32(29,30)27-13-4-5-14-27/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,25,26,28)
InChIKeyPMCKPDNGOMXTBQ-UHFFFAOYSA-N
XLogP5.14
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 4693642
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 3492947
N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide
CID 18848621
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 32622585
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 3433357
4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1191189
4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
CID 3536744
3-morpholin-4-ylsulfonyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 4852314
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 19257297
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(azepan-1-ylsulfonyl)benzamide
CID 24584483
4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4501031
3-piperidin-1-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 1101754

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 16832294) is N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide is CC(C)(C)c1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)n2)cc1.
What is the InChIKey of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is PMCKPDNGOMXTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-24(2,3)19-11-9-17(10-12-19)21-16-31-23(25-21)26-22(28)18-7-6-8-20(15-18)32(29,30)27-13-4-5-14-27/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,25,26,28).
What are the key properties of N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 469.63 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 16832294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).