4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide

C18H32N6O — CID 70787609

IUPAC4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(c2nnc(CN3CCCCCC3)n2C)CC1
InChIInChI=1S/C18H32N6O/c1-21(2)18(25)24-12-8-15(9-13-24)17-20-19-16(22(17)3)14-23-10-6-4-5-7-11-23/h15H,4-14H2,1-3H3
InChIKeyKNYYTGCGTIJIJG-UHFFFAOYSA-N
MW348.50 g/mol
LogP2.05
Rot. Bonds3

About 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide

4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 70787609) has the molecular formula C18H32N6O and a molecular weight of 348.50 g/mol. Its IUPAC name is 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID70787609
Molecular FormulaC18H32N6O
Molecular Weight348.50 g/mol
Exact Mass348.26
IUPAC Name4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(c2nnc(CN3CCCCCC3)n2C)CC1
InChIInChI=1S/C18H32N6O/c1-21(2)18(25)24-12-8-15(9-13-24)17-20-19-16(22(17)3)14-23-10-6-4-5-7-11-23/h15H,4-14H2,1-3H3
InChIKeyKNYYTGCGTIJIJG-UHFFFAOYSA-N
XLogP2.05
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide (CID 70787609) is 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide is CN(C)C(=O)N1CCC(c2nnc(CN3CCCCCC3)n2C)CC1.
What is the InChIKey of 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is KNYYTGCGTIJIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O/c1-21(2)18(25)24-12-8-15(9-13-24)17-20-19-16(22(17)3)14-23-10-6-4-5-7-11-23/h15H,4-14H2,1-3H3.
What are the key properties of 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide?
4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 348.50 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 70787609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).