(3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide

C15H19N3O3S2 — CID 125048783

IUPAC(3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3sncc3c2)C1
InChIInChI=1S/C15H19N3O3S2/c1-2-23(20,21)18-7-3-4-11(10-18)15(19)17-13-5-6-14-12(8-13)9-16-22-14/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,17,19)/t11-/m0/s1
InChIKeyMKZGKJQUBUGHJV-NSHDSACASA-N
MW353.47 g/mol
LogP2.30
Rot. Bonds4

About (3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide

(3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide (PubChem CID 125048783) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
PubChem CID125048783
Molecular FormulaC15H19N3O3S2
Molecular Weight353.47 g/mol
Exact Mass353.09
IUPAC Name(3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3sncc3c2)C1
InChIInChI=1S/C15H19N3O3S2/c1-2-23(20,21)18-7-3-4-11(10-18)15(19)17-13-5-6-14-12(8-13)9-16-22-14/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,17,19)/t11-/m0/s1
InChIKeyMKZGKJQUBUGHJV-NSHDSACASA-N
XLogP2.30
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(1,2-benzothiazol-5-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 100800625
(3S)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 125062238
(3R)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100779776
(3R)-1-ethylsulfonyl-N-naphthalen-2-ylpiperidine-3-carboxamide
CID 95194931
N-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133159643
N-(1,2-benzothiazol-5-yl)cyclohexanecarboxamide
CID 99825276
(3R)-N-(1,2-benzothiazol-5-yl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 100777636
(3R)-N-(1,3-benzodioxol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447151
(3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 41447084
(3R)-N-(1,2-benzothiazol-5-yl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 100778359
(3R)-N-(4-ethylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447063
(3S)-N-(3,4-dimethoxyphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447145

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide (CID 125048783) is (3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3sncc3c2)C1.
What is the InChIKey of (3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide?
The InChIKey is MKZGKJQUBUGHJV-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N3O3S2/c1-2-23(20,21)18-7-3-4-11(10-18)15(19)17-13-5-6-14-12(8-13)9-16-22-14/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,17,19)/t11-/m0/s1.
What are the key properties of (3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide?
(3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 125048783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).