4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide

C24H27N3O3S2 — CID 1191189

IUPAC4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1C
InChIInChI=1S/C24H27N3O3S2/c1-17-7-8-20(15-18(17)2)22-16-31-24(25-22)26-23(28)19-9-11-21(12-10-19)32(29,30)27-13-5-3-4-6-14-27/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,26,28)
InChIKeyCXFWRJNMXIPROM-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.24
Rot. Bonds5

About 4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide

4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 1191189) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID1191189
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1C
InChIInChI=1S/C24H27N3O3S2/c1-17-7-8-20(15-18(17)2)22-16-31-24(25-22)26-23(28)19-9-11-21(12-10-19)32(29,30)27-13-5-3-4-6-14-27/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,26,28)
InChIKeyCXFWRJNMXIPROM-UHFFFAOYSA-N
XLogP5.24
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 ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 3433357
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4080052
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 32622585
4-(azepan-1-ylsulfonyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3540717
N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide
CID 18848621
4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 2141431
N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 39072606
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073044
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 4188572
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 41038226
N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4118645

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide (CID 1191189) is 4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide is Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1C.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is CXFWRJNMXIPROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-17-7-8-20(15-18(17)2)22-16-31-24(25-22)26-23(28)19-9-11-21(12-10-19)32(29,30)27-13-5-3-4-6-14-27/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,26,28).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 469.63 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 1191189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).