(3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one

C19H25N5O2 — CID 95543224

IUPAC(3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one
SMILESCC[C@H]1CN(C(=O)CCn2cnnc2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C19H25N5O2/c1-2-17-13-23(18(25)8-10-22-14-20-21-15-22)11-9-19(26)24(17)12-16-6-4-3-5-7-16/h3-7,14-15,17H,2,8-13H2,1H3/t17-/m0/s1
InChIKeyJUBQIPBTNVNLAI-KRWDZBQOSA-N
MW355.44 g/mol
LogP1.71
Rot. Bonds6

About (3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one

(3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one (PubChem CID 95543224) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one
PubChem CID95543224
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name(3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one
SMILESCC[C@H]1CN(C(=O)CCn2cnnc2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C19H25N5O2/c1-2-17-13-23(18(25)8-10-22-14-20-21-15-22)11-9-19(26)24(17)12-16-6-4-3-5-7-16/h3-7,14-15,17H,2,8-13H2,1H3/t17-/m0/s1
InChIKeyJUBQIPBTNVNLAI-KRWDZBQOSA-N
XLogP1.71
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

4-benzyl-3-ethyl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one
CID 56865006
4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one
CID 56866890
4-benzyl-3-ethyl-1-(2-imidazol-1-ylacetyl)-1,4-diazepan-5-one
CID 56864113
4-benzyl-3-ethyl-1-[2-(methylamino)acetyl]-1,4-diazepan-5-one
CID 56874749
4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one
CID 56871600
(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one
CID 95554793
(3R)-4-benzyl-3-ethyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4-diazepan-5-one
CID 95476481
(3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 95502161
(3R)-4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 95557958
4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 56878549
4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 56863506
(3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95402573

Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one (CID 95543224) is (3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one is CC[C@H]1CN(C(=O)CCn2cnnc2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one?
The InChIKey is JUBQIPBTNVNLAI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-2-17-13-23(18(25)8-10-22-14-20-21-15-22)11-9-19(26)24(17)12-16-6-4-3-5-7-16/h3-7,14-15,17H,2,8-13H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one?
(3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one has a molecular weight of 355.44 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 95543224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).