(2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

C16H20N4O3 — CID 94021113

IUPAC(2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](NC(=O)[C@H](C)n1cncn1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H20N4O3/c1-11(19-16(21)12(2)20-10-17-9-18-20)13-4-5-14-15(8-13)23-7-3-6-22-14/h4-5,8-12H,3,6-7H2,1-2H3,(H,19,21)/t11-,12+/m1/s1
InChIKeyRJYXEZGDPMNPNV-NEPJUHHUSA-N
MW316.36 g/mol
LogP1.88
Rot. Bonds4

About (2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

(2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 94021113) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID94021113
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](NC(=O)[C@H](C)n1cncn1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H20N4O3/c1-11(19-16(21)12(2)20-10-17-9-18-20)13-4-5-14-15(8-13)23-7-3-6-22-14/h4-5,8-12H,3,6-7H2,1-2H3,(H,19,21)/t11-,12+/m1/s1
InChIKeyRJYXEZGDPMNPNV-NEPJUHHUSA-N
XLogP1.88
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide 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

(2S)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94145915
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 16574207
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methoxypropanamide
CID 115588112
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetamide
CID 95060738
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pentanamide
CID 43708555
5-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 95128350
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94029203
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 131907809
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 118779876
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide
CID 97020950

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 94021113) is (2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is C[C@@H](NC(=O)[C@H](C)n1cncn1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is RJYXEZGDPMNPNV-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11(19-16(21)12(2)20-10-17-9-18-20)13-4-5-14-15(8-13)23-7-3-6-22-14/h4-5,8-12H,3,6-7H2,1-2H3,(H,19,21)/t11-,12+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 316.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 94021113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).