(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide

C22H25N3O3S — CID 9089978

IUPAC(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide
SMILESC[C@H](CNC(=O)[C@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-16(17-9-3-2-4-10-17)15-23-22(26)19-12-7-8-14-25(19)21-18-11-5-6-13-20(18)29(27,28)24-21/h2-6,9-11,13,16,19H,7-8,12,14-15H2,1H3,(H,23,26)/t16-,19-/m1/s1
InChIKeyBVHNACQIGNJSTG-VQIMIIECSA-N
MW411.53 g/mol
LogP2.91
Rot. Bonds4

About (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide

(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide (PubChem CID 9089978) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide
PubChem CID9089978
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide
SMILESC[C@H](CNC(=O)[C@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C22H25N3O3S/c1-16(17-9-3-2-4-10-17)15-23-22(26)19-12-7-8-14-25(19)21-18-11-5-6-13-20(18)29(27,28)24-21/h2-6,9-11,13,16,19H,7-8,12,14-15H2,1H3,(H,23,26)/t16-,19-/m1/s1
InChIKeyBVHNACQIGNJSTG-VQIMIIECSA-N
XLogP2.91
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
CID 55936724
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
CID 55938275
3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119350913
(2R)-N-[2-(cyclopropylamino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide
CID 8963894
N-(2-aminoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 119383070
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide
CID 8867921
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]piperidine-2-carboxamide
CID 41112423
(2S)-N-(2-anilino-2-oxoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 55991363
(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 55938639
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide
CID 11938447
(2R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide
CID 41088534
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrolidine-2-carboxamide
CID 55937478

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide?
The IUPAC name of (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide (CID 9089978) is (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide is C[C@H](CNC(=O)[C@H]1CCCCN1C1=NS(=O)(=O)c2ccccc21)c1ccccc1.
What is the InChIKey of (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide?
The InChIKey is BVHNACQIGNJSTG-VQIMIIECSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-16(17-9-3-2-4-10-17)15-23-22(26)19-12-7-8-14-25(19)21-18-11-5-6-13-20(18)29(27,28)24-21/h2-6,9-11,13,16,19H,7-8,12,14-15H2,1H3,(H,23,26)/t16-,19-/m1/s1.
What are the key properties of (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide?
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide is sourced from PubChem (CID 9089978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).