2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide

C20H20ClN3O3S3 — CID 2466484

IUPAC2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide
SMILESCSc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)cc2s1
InChIInChI=1S/C20H20ClN3O3S3/c1-28-20-23-17-8-5-13(11-18(17)29-20)22-19(25)15-12-14(6-7-16(15)21)30(26,27)24-9-3-2-4-10-24/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,25)
InChIKeyBQWLKBKNBFKZSB-UHFFFAOYSA-N
MW482.05 g/mol
LogP5.10
Rot. Bonds5

About 2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide

2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 2466484) has the molecular formula C20H20ClN3O3S3 and a molecular weight of 482.05 g/mol. Its IUPAC name is 2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide
PubChem CID2466484
Molecular FormulaC20H20ClN3O3S3
Molecular Weight482.05 g/mol
Exact Mass481.04
IUPAC Name2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide
SMILESCSc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)cc2s1
InChIInChI=1S/C20H20ClN3O3S3/c1-28-20-23-17-8-5-13(11-18(17)29-20)22-19(25)15-12-14(6-7-16(15)21)30(26,27)24-9-3-2-4-10-24/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,25)
InChIKeyBQWLKBKNBFKZSB-UHFFFAOYSA-N
XLogP5.10
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.05
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-morpholin-4-ylsulfonylbenzamide
CID 24636464
4-fluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 36997181
ethyl 4-[4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 4218678
2-chloro-N-(3-chloro-4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26822918
N-(4-benzamidophenyl)-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 1240122
methyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 38238302
3,5-dichloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 43952428
5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide
CID 46387461
2-chloro-N-(3,4-dimethoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26364818
N-(4-fluorophenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23819752
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide
CID 26523987
N-(4-methoxyphenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23959548

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide (CID 2466484) is 2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide is CSc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)cc2s1.
What is the InChIKey of 2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is BQWLKBKNBFKZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S3/c1-28-20-23-17-8-5-13(11-18(17)29-20)22-19(25)15-12-14(6-7-16(15)21)30(26,27)24-9-3-2-4-10-24/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,25).
What are the key properties of 2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide?
2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 482.05 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2466484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).