(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-ethyl-N-(2-methylphenyl)piperidine-3-carboxamide

C22H25N3O3S — CID 39976071

IUPAC(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-ethyl-N-(2-methylphenyl)piperidine-3-carboxamide
SMILESCCN(C(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccccc1C
InChIInChI=1S/C22H25N3O3S/c1-3-25(19-12-6-4-9-16(19)2)22(26)17-10-8-14-24(15-17)21-18-11-5-7-13-20(18)29(27,28)23-21/h4-7,9,11-13,17H,3,8,10,14-15H2,1-2H3/t17-/m1/s1
InChIKeyPWWRHQULHQIHBI-QGZVFWFLSA-N
MW411.53 g/mol
LogP3.21
Rot. Bonds3

About (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-ethyl-N-(2-methylphenyl)piperidine-3-carboxamide

(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-ethyl-N-(2-methylphenyl)piperidine-3-carboxamide (PubChem CID 39976071) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-ethyl-N-(2-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-ethyl-N-(2-methylphenyl)piperidine-3-carboxamide
PubChem CID39976071
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-ethyl-N-(2-methylphenyl)piperidine-3-carboxamide
SMILESCCN(C(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccccc1C
InChIInChI=1S/C22H25N3O3S/c1-3-25(19-12-6-4-9-16(19)2)22(26)17-10-8-14-24(15-17)21-18-11-5-7-13-20(18)29(27,28)23-21/h4-7,9,11-13,17H,3,8,10,14-15H2,1-2H3/t17-/m1/s1
InChIKeyPWWRHQULHQIHBI-QGZVFWFLSA-N
XLogP3.21
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-ethyl-N-(2-methylphenyl)piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-ethyl-N-(2-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 39692566
(2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646419
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 7131081
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 8646503
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-methyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 42887583
2-oxopropyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 55405004
2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 46544703
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 55405268
(3S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 8850280
N-(4-chloro-2-methylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 43033293
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 51216658
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 26007684

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-ethyl-N-(2-methylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-ethyl-N-(2-methylphenyl)piperidine-3-carboxamide (CID 39976071) is (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-ethyl-N-(2-methylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-ethyl-N-(2-methylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-ethyl-N-(2-methylphenyl)piperidine-3-carboxamide is CCN(C(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccccc1C.
What is the InChIKey of (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-ethyl-N-(2-methylphenyl)piperidine-3-carboxamide?
The InChIKey is PWWRHQULHQIHBI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-3-25(19-12-6-4-9-16(19)2)22(26)17-10-8-14-24(15-17)21-18-11-5-7-13-20(18)29(27,28)23-21/h4-7,9,11-13,17H,3,8,10,14-15H2,1-2H3/t17-/m1/s1.
What are the key properties of (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-ethyl-N-(2-methylphenyl)piperidine-3-carboxamide?
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-ethyl-N-(2-methylphenyl)piperidine-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-ethyl-N-(2-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 39976071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).