(3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide

C21H23ClN4O3S2 — CID 53495665

IUPAC(3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN(c3nc4ccc(Cl)cc4s3)C2)cc1
InChIInChI=1S/C21H23ClN4O3S2/c22-16-5-8-18-19(12-16)30-21(25-18)26-11-1-2-15(13-26)20(27)24-10-9-14-3-6-17(7-4-14)31(23,28)29/h3-8,12,15H,1-2,9-11,13H2,(H,24,27)(H2,23,28,29)/t15-/m1/s1
InChIKeyPHOAXTQZFFJACT-OAHLLOKOSA-N
MW479.03 g/mol
LogP3.17
Rot. Bonds6

About (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide

(3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 53495665) has the molecular formula C21H23ClN4O3S2 and a molecular weight of 479.03 g/mol. Its IUPAC name is (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID53495665
Molecular FormulaC21H23ClN4O3S2
Molecular Weight479.03 g/mol
Exact Mass478.09
IUPAC Name(3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN(c3nc4ccc(Cl)cc4s3)C2)cc1
InChIInChI=1S/C21H23ClN4O3S2/c22-16-5-8-18-19(12-16)30-21(25-18)26-11-1-2-15(13-26)20(27)24-10-9-14-3-6-17(7-4-14)31(23,28)29/h3-8,12,15H,1-2,9-11,13H2,(H,24,27)(H2,23,28,29)/t15-/m1/s1
InChIKeyPHOAXTQZFFJACT-OAHLLOKOSA-N
XLogP3.17
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.03
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(4-chlorophenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 22422121
N-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 20883987
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-pyridin-4-ylethyl)piperidine-3-carboxamide
CID 90612068
N-[2-(4-chlorophenyl)ethyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611356
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 15992581
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(3-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 90612016
ethyl (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 67454156
(3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 7436396
1-piperidin-1-ylsulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
CID 22552986
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
CID 90514592
1-(6-ethoxy-1,3-benzothiazol-2-yl)-N-propylpiperidine-3-carboxamide
CID 20883813
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azetidine-3-carboxamide
CID 90604215

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide (CID 53495665) is (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide is NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCN(c3nc4ccc(Cl)cc4s3)C2)cc1.
What is the InChIKey of (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is PHOAXTQZFFJACT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23ClN4O3S2/c22-16-5-8-18-19(12-16)30-21(25-18)26-11-1-2-15(13-26)20(27)24-10-9-14-3-6-17(7-4-14)31(23,28)29/h3-8,12,15H,1-2,9-11,13H2,(H,24,27)(H2,23,28,29)/t15-/m1/s1.
What are the key properties of (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide?
(3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 479.03 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 53495665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).