2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(3-phenothiazin-10-ylpropyl)acetamide

C24H27N5O2S — CID 55652294

IUPAC2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(3-phenothiazin-10-ylpropyl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)NCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C24H27N5O2S/c30-23(17-29-24(31)28-15-7-1-2-13-22(28)26-29)25-14-8-16-27-18-9-3-5-11-20(18)32-21-12-6-4-10-19(21)27/h3-6,9-12H,1-2,7-8,13-17H2,(H,25,30)
InChIKeyDEMLRUHXLKJVLI-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.58
Rot. Bonds6

About 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(3-phenothiazin-10-ylpropyl)acetamide

2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(3-phenothiazin-10-ylpropyl)acetamide (PubChem CID 55652294) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(3-phenothiazin-10-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(3-phenothiazin-10-ylpropyl)acetamide
PubChem CID55652294
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(3-phenothiazin-10-ylpropyl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)NCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C24H27N5O2S/c30-23(17-29-24(31)28-15-7-1-2-13-22(28)26-29)25-14-8-16-27-18-9-3-5-11-20(18)32-21-12-6-4-10-19(21)27/h3-6,9-12H,1-2,7-8,13-17H2,(H,25,30)
InChIKeyDEMLRUHXLKJVLI-UHFFFAOYSA-N
XLogP3.58
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(3-phenothiazin-10-ylpropyl)acetamide 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

N-(3-cyclopentylpropyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 38336541
N-[[2-(hydroxymethyl)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 110908946
2-[(2-chlorophenyl)methoxy]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide
CID 55859744
N-benzhydryl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 17420439
4-(2-fluorophenoxy)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]butanamide
CID 55960145
N-[[2-(methoxymethyl)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 32607028
2-iodo-N-[2-oxo-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]ethyl]benzamide
CID 55867409
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
CID 55859482
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 55692343
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 75526882
2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-prop-2-ynylacetamide
CID 79501630
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55523655

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(3-phenothiazin-10-ylpropyl)acetamide?
The IUPAC name of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(3-phenothiazin-10-ylpropyl)acetamide (CID 55652294) is 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(3-phenothiazin-10-ylpropyl)acetamide.
What is the SMILES notation for 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(3-phenothiazin-10-ylpropyl)acetamide?
The canonical SMILES for 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(3-phenothiazin-10-ylpropyl)acetamide is O=C(Cn1nc2n(c1=O)CCCCC2)NCCCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(3-phenothiazin-10-ylpropyl)acetamide?
The InChIKey is DEMLRUHXLKJVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c30-23(17-29-24(31)28-15-7-1-2-13-22(28)26-29)25-14-8-16-27-18-9-3-5-11-20(18)32-21-12-6-4-10-19(21)27/h3-6,9-12H,1-2,7-8,13-17H2,(H,25,30).
What are the key properties of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(3-phenothiazin-10-ylpropyl)acetamide?
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(3-phenothiazin-10-ylpropyl)acetamide has a molecular weight of 449.58 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(3-phenothiazin-10-ylpropyl)acetamide is sourced from PubChem (CID 55652294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).