2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide

C23H23N5O3 — CID 24608968

IUPAC2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESCC(C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)n1c(=O)oc2ccccc21
InChIInChI=1S/C23H23N5O3/c1-15(28-18-10-4-5-11-19(18)31-23(28)30)22(29)24-17-9-7-8-16(14-17)21-26-25-20-12-3-2-6-13-27(20)21/h4-5,7-11,14-15H,2-3,6,12-13H2,1H3,(H,24,29)
InChIKeyXJYRALABUZPJKQ-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.78
Rot. Bonds4

About 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide

2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (PubChem CID 24608968) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
PubChem CID24608968
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESCC(C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)n1c(=O)oc2ccccc21
InChIInChI=1S/C23H23N5O3/c1-15(28-18-10-4-5-11-19(18)31-23(28)30)22(29)24-17-9-7-8-16(14-17)21-26-25-20-12-3-2-6-13-27(20)21/h4-5,7-11,14-15H,2-3,6,12-13H2,1H3,(H,24,29)
InChIKeyXJYRALABUZPJKQ-UHFFFAOYSA-N
XLogP3.78
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 26124939
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
(2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 9344246
N-[1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide
CID 18273350
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
(2S)-N-(4-piperidin-1-ylphenyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propanamide
CID 41183359
2-(diethylamino)-2-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 56538244
2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pentanamide;hydrochloride
CID 119266737
2-phenyl-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 43000126
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812
N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]cyclopropanecarboxamide
CID 91664140
2-(2-methylpropylsulfonyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 86993479

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (CID 24608968) is 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.
What is the SMILES notation for 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The canonical SMILES for 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is CC(C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)n1c(=O)oc2ccccc21.
What is the InChIKey of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The InChIKey is XJYRALABUZPJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-15(28-18-10-4-5-11-19(18)31-23(28)30)22(29)24-17-9-7-8-16(14-17)21-26-25-20-12-3-2-6-13-27(20)21/h4-5,7-11,14-15H,2-3,6,12-13H2,1H3,(H,24,29).
What are the key properties of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide has a molecular weight of 417.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is sourced from PubChem (CID 24608968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).