2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide

C15H18ClN5O2 — CID 96567544

IUPAC2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
SMILESC[C@@H](Cn1cncn1)NC(=O)CN1CCOc2ccc(Cl)cc21
InChIInChI=1S/C15H18ClN5O2/c1-11(7-21-10-17-9-18-21)19-15(22)8-20-4-5-23-14-3-2-12(16)6-13(14)20/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,19,22)/t11-/m0/s1
InChIKeyRLTQBTLIZUOBDO-NSHDSACASA-N
MW335.80 g/mol
LogP1.34
Rot. Bonds5

About 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide

2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide (PubChem CID 96567544) has the molecular formula C15H18ClN5O2 and a molecular weight of 335.80 g/mol. Its IUPAC name is 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
PubChem CID96567544
Molecular FormulaC15H18ClN5O2
Molecular Weight335.80 g/mol
Exact Mass335.11
IUPAC Name2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
SMILESC[C@@H](Cn1cncn1)NC(=O)CN1CCOc2ccc(Cl)cc21
InChIInChI=1S/C15H18ClN5O2/c1-11(7-21-10-17-9-18-21)19-15(22)8-20-4-5-23-14-3-2-12(16)6-13(14)20/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,19,22)/t11-/m0/s1
InChIKeyRLTQBTLIZUOBDO-NSHDSACASA-N
XLogP1.34
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide?
The IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide (CID 96567544) is 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide.
What is the SMILES notation for 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide?
The canonical SMILES for 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide is C[C@@H](Cn1cncn1)NC(=O)CN1CCOc2ccc(Cl)cc21.
What is the InChIKey of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide?
The InChIKey is RLTQBTLIZUOBDO-NSHDSACASA-N. The full InChI is InChI=1S/C15H18ClN5O2/c1-11(7-21-10-17-9-18-21)19-15(22)8-20-4-5-23-14-3-2-12(16)6-13(14)20/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,19,22)/t11-/m0/s1.
What are the key properties of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide?
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide has a molecular weight of 335.80 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide is sourced from PubChem (CID 96567544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).