4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide

C17H28N6O3 — CID 120929531

IUPAC4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ncn(CC(=O)N3CCCCCC3)n2)CCOCC1
InChIInChI=1S/C17H28N6O3/c18-12-17(5-9-26-10-6-17)15(25)20-16-19-13-23(21-16)11-14(24)22-7-3-1-2-4-8-22/h13H,1-12,18H2,(H,20,21,25)
InChIKeyYNSJMFCQKNAVLA-UHFFFAOYSA-N
MW364.45 g/mol
LogP0.37
Rot. Bonds5

About 4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide

4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide (PubChem CID 120929531) has the molecular formula C17H28N6O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide
PubChem CID120929531
Molecular FormulaC17H28N6O3
Molecular Weight364.45 g/mol
Exact Mass364.22
IUPAC Name4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ncn(CC(=O)N3CCCCCC3)n2)CCOCC1
InChIInChI=1S/C17H28N6O3/c18-12-17(5-9-26-10-6-17)15(25)20-16-19-13-23(21-16)11-14(24)22-7-3-1-2-4-8-22/h13H,1-12,18H2,(H,20,21,25)
InChIKeyYNSJMFCQKNAVLA-UHFFFAOYSA-N
XLogP0.37
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide with MolForge

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Related Compounds

4-(aminomethyl)-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide
CID 120929273
2-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
CID 119311396
2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride
CID 119762713
3-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119762717
4-methyl-N-[1-(2-morpholin-4-yl-2-oxoethyl)-1,2,4-triazol-3-yl]benzamide
CID 46270543
(2R)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(cyclopropylmethoxy)propanamide
CID 95280609
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]piperidine-2-carboxamide
CID 119311390
5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride
CID 120629308
4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide
CID 120939966
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119311391
5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid
CID 115439810
4-(aminomethyl)-N-(1,3-dimethylpyrazol-4-yl)oxane-4-carboxamide
CID 102804713

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide (CID 120929531) is 4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide is NCC1(C(=O)Nc2ncn(CC(=O)N3CCCCCC3)n2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide?
The InChIKey is YNSJMFCQKNAVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O3/c18-12-17(5-9-26-10-6-17)15(25)20-16-19-13-23(21-16)11-14(24)22-7-3-1-2-4-8-22/h13H,1-12,18H2,(H,20,21,25).
What are the key properties of 4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide?
4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 120929531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).