N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

C21H22ClN3O3S3 — CID 16828461

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4c(C)cc(Cl)cc4s3)CC2)cc1
InChIInChI=1S/C21H22ClN3O3S3/c1-13-11-15(22)12-18-19(13)23-21(30-18)24-20(26)14-7-9-25(10-8-14)31(27,28)17-5-3-16(29-2)4-6-17/h3-6,11-12,14H,7-10H2,1-2H3,(H,23,24,26)
InChIKeyGOWRJQZXCOQWJG-UHFFFAOYSA-N
MW496.08 g/mol
LogP5.02
Rot. Bonds5

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 16828461) has the molecular formula C21H22ClN3O3S3 and a molecular weight of 496.08 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID16828461
Molecular FormulaC21H22ClN3O3S3
Molecular Weight496.08 g/mol
Exact Mass495.05
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4c(C)cc(Cl)cc4s3)CC2)cc1
InChIInChI=1S/C21H22ClN3O3S3/c1-13-11-15(22)12-18-19(13)23-21(30-18)24-20(26)14-7-9-25(10-8-14)31(27,28)17-5-3-16(29-2)4-6-17/h3-6,11-12,14H,7-10H2,1-2H3,(H,23,24,26)
InChIKeyGOWRJQZXCOQWJG-UHFFFAOYSA-N
XLogP5.02
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.08
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylsulfanylphenyl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)piperidine-4-carboxamide
CID 16828394
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 5003139
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43989202
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828220
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828556
1-(4-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 16828426
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831778
1-(4-methylsulfanylphenyl)sulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100710873
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16934366
N-methyl-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285254
1-(4-methylsulfanylphenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100678936
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831705

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (CID 16828461) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4c(C)cc(Cl)cc4s3)CC2)cc1.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is GOWRJQZXCOQWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S3/c1-13-11-15(22)12-18-19(13)23-21(30-18)24-20(26)14-7-9-25(10-8-14)31(27,28)17-5-3-16(29-2)4-6-17/h3-6,11-12,14H,7-10H2,1-2H3,(H,23,24,26).
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 496.08 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16828461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).