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

C18H32N6O — CID 70708628

IUPAC4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(c2nnc(CN3CCCCCC3)n2C)CC1
InChIInChI=1S/C18H32N6O/c1-3-19-18(25)24-12-8-15(9-13-24)17-21-20-16(22(17)2)14-23-10-6-4-5-7-11-23/h15H,3-14H2,1-2H3,(H,19,25)
InChIKeyJJPMZQVBCRHGKC-UHFFFAOYSA-N
MW348.50 g/mol
LogP2.10
Rot. Bonds4

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

4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide (PubChem CID 70708628) 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-ethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide
PubChem CID70708628
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-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(c2nnc(CN3CCCCCC3)n2C)CC1
InChIInChI=1S/C18H32N6O/c1-3-19-18(25)24-12-8-15(9-13-24)17-21-20-16(22(17)2)14-23-10-6-4-5-7-11-23/h15H,3-14H2,1-2H3,(H,19,25)
InChIKeyJJPMZQVBCRHGKC-UHFFFAOYSA-N
XLogP2.10
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]urea
CID 45829864
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpiperidine-1-carboxamide
CID 47252889
1-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]urea
CID 51082968
4-(azepan-1-ylmethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 53505211
1-[3-(4-Methylpiperidin-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 71893532
4-[2-[cyclopropylmethyl(ethyl)amino]ethyl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 75440447
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-8-azaspiro[4.5]decane-8-carboxamide
CID 84584407
N-propan-2-yl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carboxamide
CID 118740591
N-cyclohexyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carboxamide
CID 134790849
N-ethyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 70704653
N-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
CID 91920467
4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
CID 70745767

Frequently Asked Questions

What is the IUPAC name of 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide?
The IUPAC name of 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide (CID 70708628) is 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide is CCNC(=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-ethylpiperidine-1-carboxamide?
The InChIKey is JJPMZQVBCRHGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O/c1-3-19-18(25)24-12-8-15(9-13-24)17-21-20-16(22(17)2)14-23-10-6-4-5-7-11-23/h15H,3-14H2,1-2H3,(H,19,25).
What are the key properties of 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide?
4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide has a molecular weight of 348.50 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 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-ethylpiperidine-1-carboxamide is sourced from PubChem (CID 70708628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).