(2S)-1-methyl-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]azepane-2-carboxamide

C23H32N6O — CID 25461455

IUPAC(2S)-1-methyl-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]azepane-2-carboxamide
SMILESCN1CCCCC[C@H]1C(=O)NCc1cccnc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H32N6O/c1-27-13-6-2-3-9-20(27)23(30)26-18-19-8-7-12-25-22(19)29-16-14-28(15-17-29)21-10-4-5-11-24-21/h4-5,7-8,10-12,20H,2-3,6,9,13-18H2,1H3,(H,26,30)/t20-/m0/s1
InChIKeyYQEACOUVNGXZHQ-FQEVSTJZSA-N
MW408.55 g/mol
LogP2.29
Rot. Bonds5

About (2S)-1-methyl-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]azepane-2-carboxamide

(2S)-1-methyl-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]azepane-2-carboxamide (PubChem CID 25461455) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is (2S)-1-methyl-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]azepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-methyl-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]azepane-2-carboxamide
PubChem CID25461455
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name(2S)-1-methyl-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]azepane-2-carboxamide
SMILESCN1CCCCC[C@H]1C(=O)NCc1cccnc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H32N6O/c1-27-13-6-2-3-9-20(27)23(30)26-18-19-8-7-12-25-22(19)29-16-14-28(15-17-29)21-10-4-5-11-24-21/h4-5,7-8,10-12,20H,2-3,6,9,13-18H2,1H3,(H,26,30)/t20-/m0/s1
InChIKeyYQEACOUVNGXZHQ-FQEVSTJZSA-N
XLogP2.29
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-methyl-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]azepane-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[2-(benzimidazol-1-yl)-3-pyridinyl]methyl]-1-methylpiperidine-2-carboxamide
CID 45182568
(1-methylpiperidin-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854882
N-[(2-chlorophenyl)methyl]-1-methylpiperidine-2-carboxamide
CID 110851383
2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]acetamide
CID 25454870
N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]propan-2-amine
CID 26316419
(2S)-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(tetrazol-1-yl)propanamide
CID 56746760
6-oxo-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]-1H-pyridine-3-carboxamide
CID 56745926
N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide
CID 119902780
(2S)-1-acetyl-N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-2,3-dihydroindole-2-carboxamide
CID 155952931
N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]cyclohexanecarboxamide
CID 3681923
(2R)-1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide
CID 97145298
N-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-propan-2-ylpiperidine-2-carboxamide
CID 154749067

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]azepane-2-carboxamide?
The IUPAC name of (2S)-1-methyl-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]azepane-2-carboxamide (CID 25461455) is (2S)-1-methyl-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]azepane-2-carboxamide.
What is the SMILES notation for (2S)-1-methyl-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]azepane-2-carboxamide?
The canonical SMILES for (2S)-1-methyl-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]azepane-2-carboxamide is CN1CCCCC[C@H]1C(=O)NCc1cccnc1N1CCN(c2ccccn2)CC1.
What is the InChIKey of (2S)-1-methyl-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]azepane-2-carboxamide?
The InChIKey is YQEACOUVNGXZHQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32N6O/c1-27-13-6-2-3-9-20(27)23(30)26-18-19-8-7-12-25-22(19)29-16-14-28(15-17-29)21-10-4-5-11-24-21/h4-5,7-8,10-12,20H,2-3,6,9,13-18H2,1H3,(H,26,30)/t20-/m0/s1.
What are the key properties of (2S)-1-methyl-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]azepane-2-carboxamide?
(2S)-1-methyl-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]azepane-2-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-N-[[2-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]methyl]azepane-2-carboxamide is sourced from PubChem (CID 25461455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).