4-acetyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide

C17H28N6O3 — CID 96559228

IUPAC4-acetyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NCCCn2nc3n(c2=O)CCCC3)CC1
InChIInChI=1S/C17H28N6O3/c1-14(24)20-8-5-9-21(13-12-20)16(25)18-7-4-11-23-17(26)22-10-3-2-6-15(22)19-23/h2-13H2,1H3,(H,18,25)
InChIKeyBSJINIRQNWOVCT-UHFFFAOYSA-N
MW364.45 g/mol
LogP0.04
Rot. Bonds4

About 4-acetyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide

4-acetyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide (PubChem CID 96559228) has the molecular formula C17H28N6O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-acetyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide
PubChem CID96559228
Molecular FormulaC17H28N6O3
Molecular Weight364.45 g/mol
Exact Mass364.22
IUPAC Name4-acetyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NCCCn2nc3n(c2=O)CCCC3)CC1
InChIInChI=1S/C17H28N6O3/c1-14(24)20-8-5-9-21(13-12-20)16(25)18-7-4-11-23-17(26)22-10-3-2-6-15(22)19-23/h2-13H2,1H3,(H,18,25)
InChIKeyBSJINIRQNWOVCT-UHFFFAOYSA-N
XLogP0.04
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-acetyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

2-[4-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62936827
2-[3-(propylamino)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 55155537
1-butyl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111150786
N-[2-[[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoylamino]methyl]phenyl]acetamide
CID 100907966
2-(5-hydroxypentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62937871
1-butyl-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111159169
2-(4-bromobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62935776
3-(4-methoxyphenyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
CID 55766711
N-tert-butyl-2-[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]acetamide
CID 111385454
2-(4-acetamidophenyl)sulfanyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
CID 55858212
3-(4-methylphenyl)sulfonyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
CID 55967955
1-butan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 110945977

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide (CID 96559228) is 4-acetyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide is CC(=O)N1CCCN(C(=O)NCCCn2nc3n(c2=O)CCCC3)CC1.
What is the InChIKey of 4-acetyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide?
The InChIKey is BSJINIRQNWOVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O3/c1-14(24)20-8-5-9-21(13-12-20)16(25)18-7-4-11-23-17(26)22-10-3-2-6-15(22)19-23/h2-13H2,1H3,(H,18,25).
What are the key properties of 4-acetyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide?
4-acetyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 96559228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).