[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methanone

C17H28N6O2 — CID 138807006

IUPAC[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methanone
SMILESCCn1ncnc1CN1CCCN(C(=O)C2CC(C(C)C)=NO2)CC1
InChIInChI=1S/C17H28N6O2/c1-4-23-16(18-12-19-23)11-21-6-5-7-22(9-8-21)17(24)15-10-14(13(2)3)20-25-15/h12-13,15H,4-11H2,1-3H3
InChIKeyLBQVIENLPVQQOG-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.13
Rot. Bonds5

About [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methanone

[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methanone (PubChem CID 138807006) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methanone
PubChem CID138807006
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methanone
SMILESCCn1ncnc1CN1CCCN(C(=O)C2CC(C(C)C)=NO2)CC1
InChIInChI=1S/C17H28N6O2/c1-4-23-16(18-12-19-23)11-21-6-5-7-22(9-8-21)17(24)15-10-14(13(2)3)20-25-15/h12-13,15H,4-11H2,1-3H3
InChIKeyLBQVIENLPVQQOG-UHFFFAOYSA-N
XLogP1.13
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-isopropyl-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4,5-dihydroisoxazole-5-carboxamide
CID 56742868
1-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
CID 56743115
(5S)-N-methyl-3-propan-2-yl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95199587
(5R)-N-methyl-3-propan-2-yl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95199588
[(5S)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 95199938
[(5R)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 95199939
[(5R)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 129620380
[(5S)-3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 129620381
1-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]-4-(4H-1,2,4-triazol-3-ylmethyl)piperazine
CID 131933663
3-({4-[(3-Isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]-1,4-diazepan-1-yl}carbonyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine
CID 135095440

Frequently Asked Questions

What is the IUPAC name of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methanone?
The IUPAC name of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methanone (CID 138807006) is [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methanone is CCn1ncnc1CN1CCCN(C(=O)C2CC(C(C)C)=NO2)CC1.
What is the InChIKey of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methanone?
The InChIKey is LBQVIENLPVQQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-4-23-16(18-12-19-23)11-21-6-5-7-22(9-8-21)17(24)15-10-14(13(2)3)20-25-15/h12-13,15H,4-11H2,1-3H3.
What are the key properties of [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methanone?
[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methanone has a molecular weight of 348.45 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 138807006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).