(3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

C26H26N4O2S — CID 30455822

IUPAC(3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1cccs1)[C@H]1CCCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)C1
InChIInChI=1S/C26H26N4O2S/c31-25(27-16-21-11-7-15-33-21)20-10-6-14-29(18-20)24-26(32)30(17-19-8-2-1-3-9-19)23-13-5-4-12-22(23)28-24/h1-5,7-9,11-13,15,20H,6,10,14,16-18H2,(H,27,31)/t20-/m0/s1
InChIKeyKYDJOSLWXFVUAB-FQEVSTJZSA-N
MW458.59 g/mol
LogP4.04
Rot. Bonds6

About (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

(3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 30455822) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
PubChem CID30455822
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name(3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1cccs1)[C@H]1CCCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)C1
InChIInChI=1S/C26H26N4O2S/c31-25(27-16-21-11-7-15-33-21)20-10-6-14-29(18-20)24-26(32)30(17-19-8-2-1-3-9-19)23-13-5-4-12-22(23)28-24/h1-5,7-9,11-13,15,20H,6,10,14,16-18H2,(H,27,31)/t20-/m0/s1
InChIKeyKYDJOSLWXFVUAB-FQEVSTJZSA-N
XLogP4.04
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 95068930
1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 53070178
1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid
CID 53214191
1-(1-ethylbenzimidazol-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 46959589
N-[(4-ethylphenyl)methyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 53070369
1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 53198927
1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide
CID 53070172
(3R)-1-(4-ethyl-3-oxoquinoxalin-2-yl)-N-[(4-ethylphenyl)methyl]piperidine-3-carboxamide
CID 30454609
(3S)-N-[2-(4-methylphenyl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 30457841
(3S)-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 95059143
1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 50781390
N-butyl-1-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]piperidine-3-carboxamide
CID 53070361

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (CID 30455822) is (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is O=C(NCc1cccs1)[C@H]1CCCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)C1.
What is the InChIKey of (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is KYDJOSLWXFVUAB-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26N4O2S/c31-25(27-16-21-11-7-15-33-21)20-10-6-14-29(18-20)24-26(32)30(17-19-8-2-1-3-9-19)23-13-5-4-12-22(23)28-24/h1-5,7-9,11-13,15,20H,6,10,14,16-18H2,(H,27,31)/t20-/m0/s1.
What are the key properties of (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
(3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 458.59 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 30455822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).