(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide

C24H27N5O3S — CID 39969206

IUPAC(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
SMILESCC(C)[C@@H](NC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H27N5O3S/c1-15(2)21(22-25-18-10-4-5-11-19(18)26-22)27-24(30)16-8-7-13-29(14-16)23-17-9-3-6-12-20(17)33(31,32)28-23/h3-6,9-12,15-16,21H,7-8,13-14H2,1-2H3,(H,25,26)(H,27,30)/t16-,21-/m1/s1
InChIKeyWALQRRUCUYBELA-IIBYNOLFSA-N
MW465.58 g/mol
LogP3.24
Rot. Bonds4

About (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide

(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide (PubChem CID 39969206) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
PubChem CID39969206
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
SMILESCC(C)[C@@H](NC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H27N5O3S/c1-15(2)21(22-25-18-10-4-5-11-19(18)26-22)27-24(30)16-8-7-13-29(14-16)23-17-9-3-6-12-20(17)33(31,32)28-23/h3-6,9-12,15-16,21H,7-8,13-14H2,1-2H3,(H,25,26)(H,27,30)/t16-,21-/m1/s1
InChIKeyWALQRRUCUYBELA-IIBYNOLFSA-N
XLogP3.24
TPSA107.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 94042531
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide
CID 97264201
(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 26007684
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 26007682
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 51216658
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(furan-2-yl)butan-2-yl]piperidine-3-carboxamide
CID 55405202
(3S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 8850280
N-(2-amino-2-oxo-1-phenylethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55485639
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646445
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55500749
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-iodophenyl)piperidine-3-carboxamide
CID 43033294
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 7131081

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide (CID 39969206) is (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide is CC(C)[C@@H](NC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1nc2ccccc2[nH]1.
What is the InChIKey of (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?
The InChIKey is WALQRRUCUYBELA-IIBYNOLFSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-15(2)21(22-25-18-10-4-5-11-19(18)26-22)27-24(30)16-8-7-13-29(14-16)23-17-9-3-6-12-20(17)33(31,32)28-23/h3-6,9-12,15-16,21H,7-8,13-14H2,1-2H3,(H,25,26)(H,27,30)/t16-,21-/m1/s1.
What are the key properties of (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide?
(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 39969206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).