(2R)-N-(1,3-benzothiazol-6-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide

C17H16ClN3O3S3 — CID 29259646

IUPAC(2R)-N-(1,3-benzothiazol-6-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide
SMILESO=C(Nc1ccc2ncsc2c1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H16ClN3O3S3/c18-15-6-7-16(26-15)27(23,24)21-8-2-1-3-13(21)17(22)20-11-4-5-12-14(9-11)25-10-19-12/h4-7,9-10,13H,1-3,8H2,(H,20,22)/t13-/m1/s1
InChIKeyRNIRPPUFXUPXIC-CYBMUJFWSA-N
MW441.99 g/mol
LogP4.19
Rot. Bonds4

About (2R)-N-(1,3-benzothiazol-6-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide

(2R)-N-(1,3-benzothiazol-6-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide (PubChem CID 29259646) has the molecular formula C17H16ClN3O3S3 and a molecular weight of 441.99 g/mol. Its IUPAC name is (2R)-N-(1,3-benzothiazol-6-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzothiazol-6-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide
PubChem CID29259646
Molecular FormulaC17H16ClN3O3S3
Molecular Weight441.99 g/mol
Exact Mass441.00
IUPAC Name(2R)-N-(1,3-benzothiazol-6-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide
SMILESO=C(Nc1ccc2ncsc2c1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H16ClN3O3S3/c18-15-6-7-16(26-15)27(23,24)21-8-2-1-3-13(21)17(22)20-11-4-5-12-14(9-11)25-10-19-12/h4-7,9-10,13H,1-3,8H2,(H,20,22)/t13-/m1/s1
InChIKeyRNIRPPUFXUPXIC-CYBMUJFWSA-N
XLogP4.19
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.99
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide
CID 16830844
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
CID 16830859
(2R)-N-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide
CID 27555576
1-(5-chlorothiophen-2-yl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 16826697
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614870
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 7614869
1-(5-chlorothiophen-2-yl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16830926
1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 16830853
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 51648877
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide
CID 25303397
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide
CID 51646909
N-[3-(2-amino-2-oxoethoxy)phenyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 24669179

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzothiazol-6-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide?
The IUPAC name of (2R)-N-(1,3-benzothiazol-6-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide (CID 29259646) is (2R)-N-(1,3-benzothiazol-6-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(1,3-benzothiazol-6-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide?
The canonical SMILES for (2R)-N-(1,3-benzothiazol-6-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide is O=C(Nc1ccc2ncsc2c1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of (2R)-N-(1,3-benzothiazol-6-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide?
The InChIKey is RNIRPPUFXUPXIC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16ClN3O3S3/c18-15-6-7-16(26-15)27(23,24)21-8-2-1-3-13(21)17(22)20-11-4-5-12-14(9-11)25-10-19-12/h4-7,9-10,13H,1-3,8H2,(H,20,22)/t13-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzothiazol-6-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide?
(2R)-N-(1,3-benzothiazol-6-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide has a molecular weight of 441.99 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzothiazol-6-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 29259646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).