(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone

C21H30N6O — CID 119399369

IUPAC(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCCN(Cc3ccccc3)CC2)nnn1C1CCNCC1
InChIInChI=1S/C21H30N6O/c1-17-20(23-24-27(17)19-8-10-22-11-9-19)21(28)26-13-5-12-25(14-15-26)16-18-6-3-2-4-7-18/h2-4,6-7,19,22H,5,8-16H2,1H3
InChIKeyLCNGKGQCMHDPHS-UHFFFAOYSA-N
MW382.51 g/mol
LogP1.86
Rot. Bonds4

About (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone

(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone (PubChem CID 119399369) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
PubChem CID119399369
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCCN(Cc3ccccc3)CC2)nnn1C1CCNCC1
InChIInChI=1S/C21H30N6O/c1-17-20(23-24-27(17)19-8-10-22-11-9-19)21(28)26-13-5-12-25(14-15-26)16-18-6-3-2-4-7-18/h2-4,6-7,19,22H,5,8-16H2,1H3
InChIKeyLCNGKGQCMHDPHS-UHFFFAOYSA-N
XLogP1.86
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[4-(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 119683408
(4-benzylpiperidin-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119671865
(5-methyl-1-piperidin-4-yltriazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 119698748
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 122148386
N-(1-benzylpiperidin-3-yl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119855950
5-methyl-1-piperidin-4-yl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide;dihydrochloride
CID 119847239
(5-methyl-1-piperidin-4-yltriazol-4-yl)-(4-phenoxypiperidin-1-yl)methanone
CID 119725076
[4-(2-methylphenyl)piperazin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;dihydrochloride
CID 119831869
(5-methyl-1-piperidin-4-yltriazol-4-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 154750758
(4-ethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119794876
(5-methyl-1-piperidin-4-yltriazol-4-yl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 119721741
(4,4-dimethylazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone
CID 119803692

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone (CID 119399369) is (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone is Cc1c(C(=O)N2CCCN(Cc3ccccc3)CC2)nnn1C1CCNCC1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
The InChIKey is LCNGKGQCMHDPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-17-20(23-24-27(17)19-8-10-22-11-9-19)21(28)26-13-5-12-25(14-15-26)16-18-6-3-2-4-7-18/h2-4,6-7,19,22H,5,8-16H2,1H3.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone?
(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone has a molecular weight of 382.51 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone is sourced from PubChem (CID 119399369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).