(2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide

C27H31N5O2 — CID 129458336

IUPAC(2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccc(C)c(NCc2cccnc2)c1
InChIInChI=1S/C27H31N5O2/c1-20-10-11-23(15-24(20)30-17-22-9-6-12-29-16-22)27(34)32-14-13-31(19-25(32)26(33)28-2)18-21-7-4-3-5-8-21/h3-12,15-16,25,30H,13-14,17-19H2,1-2H3,(H,28,33)/t25-/m0/s1
InChIKeySUOUKHMDUNWULP-VWLOTQADSA-N
MW457.58 g/mol
LogP3.07
Rot. Bonds7

About (2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide

(2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide (PubChem CID 129458336) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide
PubChem CID129458336
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name(2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccc(C)c(NCc2cccnc2)c1
InChIInChI=1S/C27H31N5O2/c1-20-10-11-23(15-24(20)30-17-22-9-6-12-29-16-22)27(34)32-14-13-31(19-25(32)26(33)28-2)18-21-7-4-3-5-8-21/h3-12,15-16,25,30H,13-14,17-19H2,1-2H3,(H,28,33)/t25-/m0/s1
InChIKeySUOUKHMDUNWULP-VWLOTQADSA-N
XLogP3.07
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-N-methyl-1-[3-(pyrimidin-2-ylamino)benzoyl]piperazine-2-carboxamide
CID 110076313
4-benzyl-N-methyl-1-(pyridine-2-carbonyl)piperazine-2-carboxamide
CID 110086108
1-[3-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
CID 132767525
(2S)-4-benzyl-N-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 125020372
(3R)-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 124940051
(2R)-4-benzyl-N-methyl-1-[[3-(pyridin-3-ylmethoxy)phenyl]methyl]piperazine-2-carboxamide
CID 129458144
[4-benzyl-1-(pyridine-3-carbonyl)piperazin-2-yl]-morpholin-4-ylmethanone
CID 24730509
9-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 110151259
(2S)-4-benzyl-N-methyl-1-pyrimidin-2-ylpiperazine-2-carboxamide
CID 95826161
N,N-dimethyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 110151824
(3S)-N,N-dimethyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]-3-pyridin-2-ylpiperidine-3-carboxamide
CID 125026063
(2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide
CID 129455052

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide?
The IUPAC name of (2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide (CID 129458336) is (2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide?
The canonical SMILES for (2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide is CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccc(C)c(NCc2cccnc2)c1.
What is the InChIKey of (2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide?
The InChIKey is SUOUKHMDUNWULP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-20-10-11-23(15-24(20)30-17-22-9-6-12-29-16-22)27(34)32-14-13-31(19-25(32)26(33)28-2)18-21-7-4-3-5-8-21/h3-12,15-16,25,30H,13-14,17-19H2,1-2H3,(H,28,33)/t25-/m0/s1.
What are the key properties of (2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide?
(2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-N-methyl-1-[4-methyl-3-(pyridin-3-ylmethylamino)benzoyl]piperazine-2-carboxamide is sourced from PubChem (CID 129458336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).