(3R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-1-ethylsulfonylpiperidine-3-carboxamide

C17H23N3O4S2 — CID 100547140

IUPAC(3R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCn1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)CC)C3)ccc21
InChIInChI=1S/C17H23N3O4S2/c1-3-20-14-8-7-13(10-15(14)25-17(20)22)18-16(21)12-6-5-9-19(11-12)26(23,24)4-2/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,18,21)/t12-/m1/s1
InChIKeyAEGVCWMDKNMSAE-GFCCVEGCSA-N
MW397.52 g/mol
LogP2.08
Rot. Bonds5

About (3R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-1-ethylsulfonylpiperidine-3-carboxamide

(3R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-1-ethylsulfonylpiperidine-3-carboxamide (PubChem CID 100547140) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (3R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-1-ethylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-1-ethylsulfonylpiperidine-3-carboxamide
PubChem CID100547140
Molecular FormulaC17H23N3O4S2
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC Name(3R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCn1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)CC)C3)ccc21
InChIInChI=1S/C17H23N3O4S2/c1-3-20-14-8-7-13(10-15(14)25-17(20)22)18-16(21)12-6-5-9-19(11-12)26(23,24)4-2/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,18,21)/t12-/m1/s1
InChIKeyAEGVCWMDKNMSAE-GFCCVEGCSA-N
XLogP2.08
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-methylsulfonyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)piperidine-3-carboxamide
CID 100559523
(3R)-1-ethylsulfonyl-N-naphthalen-2-ylpiperidine-3-carboxamide
CID 95194931
(3R)-1-(4-fluorophenyl)sulfonyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-3-carboxamide
CID 100536740
1-(4-fluorophenyl)sulfonyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-3-carboxamide
CID 133203747
(3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 41447084
4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 100541317
3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 100541294
1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 53106232
(3R)-N-(4-ethylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447063
(3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 125048783
(3S)-N-(3,4-dimethoxyphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447145
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 100545043

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-1-ethylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-1-ethylsulfonylpiperidine-3-carboxamide (CID 100547140) is (3R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-1-ethylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-1-ethylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-1-ethylsulfonylpiperidine-3-carboxamide is CCn1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)CC)C3)ccc21.
What is the InChIKey of (3R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-1-ethylsulfonylpiperidine-3-carboxamide?
The InChIKey is AEGVCWMDKNMSAE-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N3O4S2/c1-3-20-14-8-7-13(10-15(14)25-17(20)22)18-16(21)12-6-5-9-19(11-12)26(23,24)4-2/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,18,21)/t12-/m1/s1.
What are the key properties of (3R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-1-ethylsulfonylpiperidine-3-carboxamide?
(3R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-1-ethylsulfonylpiperidine-3-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-1-ethylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100547140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).