(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide

C23H24N4O4S — CID 26003104

IUPAC(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C23H24N4O4S/c1-2-13-24-23(29)17-9-3-5-11-19(17)25-22(28)16-8-7-14-27(15-16)21-18-10-4-6-12-20(18)32(30,31)26-21/h2-6,9-12,16H,1,7-8,13-15H2,(H,24,29)(H,25,28)/t16-/m0/s1
InChIKeyXRONQNRHKILKEV-INIZCTEOSA-N
MW452.54 g/mol
LogP2.40
Rot. Bonds5

About (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide

(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide (PubChem CID 26003104) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
PubChem CID26003104
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C23H24N4O4S/c1-2-13-24-23(29)17-9-3-5-11-19(17)25-22(28)16-8-7-14-27(15-16)21-18-10-4-6-12-20(18)32(30,31)26-21/h2-6,9-12,16H,1,7-8,13-15H2,(H,24,29)(H,25,28)/t16-/m0/s1
InChIKeyXRONQNRHKILKEV-INIZCTEOSA-N
XLogP2.40
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 46610054
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(methoxymethyl)phenyl]piperidine-3-carboxamide
CID 55715117
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethylsulfonylphenyl)piperidine-3-carboxamide
CID 55613127
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-iodophenyl)piperidine-3-carboxamide
CID 43033294
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenoxyphenyl)piperidine-3-carboxamide
CID 41409741
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide
CID 26157695
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-hydroxy-4-methylphenyl)piperidine-3-carboxamide
CID 8897495
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 43013826
N-(cyclopentylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55612567
(3S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 8850280
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 43033285
N-(4-chloro-2-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 43033293

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide (CID 26003104) is (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide is C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide?
The InChIKey is XRONQNRHKILKEV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-2-13-24-23(29)17-9-3-5-11-19(17)25-22(28)16-8-7-14-27(15-16)21-18-10-4-6-12-20(18)32(30,31)26-21/h2-6,9-12,16H,1,7-8,13-15H2,(H,24,29)(H,25,28)/t16-/m0/s1.
What are the key properties of (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide?
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(prop-2-enylcarbamoyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 26003104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).