4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide

C23H30N4O2 — CID 97306629

IUPAC4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)N2CCCN(c3ccccn3)CC2)C(C)C)cc1
InChIInChI=1S/C23H30N4O2/c1-17(2)21(25-22(28)19-10-8-18(3)9-11-19)23(29)27-14-6-13-26(15-16-27)20-7-4-5-12-24-20/h4-5,7-12,17,21H,6,13-16H2,1-3H3,(H,25,28)/t21-/m0/s1
InChIKeyIYMDEXMQZWXIBX-NRFANRHFSA-N
MW394.52 g/mol
LogP2.88
Rot. Bonds5

About 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide

4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide (PubChem CID 97306629) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide
PubChem CID97306629
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)N2CCCN(c3ccccn3)CC2)C(C)C)cc1
InChIInChI=1S/C23H30N4O2/c1-17(2)21(25-22(28)19-10-8-18(3)9-11-19)23(29)27-14-6-13-26(15-16-27)20-7-4-5-12-24-20/h4-5,7-12,17,21H,6,13-16H2,1-3H3,(H,25,28)/t21-/m0/s1
InChIKeyIYMDEXMQZWXIBX-NRFANRHFSA-N
XLogP2.88
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 23851243
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CID 7613198
3-cyano-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 95100216
N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 87029912
4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 18159891
4-methyl-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-2-yl]benzamide
CID 51289843
5-chloro-2-methoxy-N-[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 53161586
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 35807041
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
N-butan-2-yl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)benzamide
CID 109044082
(2S)-2-(4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 7354583
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 41446390

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide (CID 97306629) is 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide is Cc1ccc(C(=O)N[C@H](C(=O)N2CCCN(c3ccccn3)CC2)C(C)C)cc1.
What is the InChIKey of 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide?
The InChIKey is IYMDEXMQZWXIBX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-17(2)21(25-22(28)19-10-8-18(3)9-11-19)23(29)27-14-6-13-26(15-16-27)20-7-4-5-12-24-20/h4-5,7-12,17,21H,6,13-16H2,1-3H3,(H,25,28)/t21-/m0/s1.
What are the key properties of 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide?
4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide has a molecular weight of 394.52 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide is sourced from PubChem (CID 97306629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).