4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one

C22H24N6O3S — CID 58204209

IUPAC4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C)c(=O)n1-c1nc2c(s1)CCOc1cc(-c3cnn(CCO)c3)ccc1-2
InChIInChI=1S/C22H24N6O3S/c1-13(2)20-25-26(3)22(30)28(20)21-24-19-16-5-4-14(15-11-23-27(12-15)7-8-29)10-17(16)31-9-6-18(19)32-21/h4-5,10-13,29H,6-9H2,1-3H3
InChIKeyWXAJVFXWMBJRIB-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.61
Rot. Bonds5

About 4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one

4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 58204209) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one
PubChem CID58204209
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)c1nn(C)c(=O)n1-c1nc2c(s1)CCOc1cc(-c3cnn(CCO)c3)ccc1-2
InChIInChI=1S/C22H24N6O3S/c1-13(2)20-25-26(3)22(30)28(20)21-24-19-16-5-4-14(15-11-23-27(12-15)7-8-29)10-17(16)31-9-6-18(19)32-21/h4-5,10-13,29H,6-9H2,1-3H3
InChIKeyWXAJVFXWMBJRIB-UHFFFAOYSA-N
XLogP2.61
TPSA99.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one 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

2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]ethanol
CID 58204036
4-(8-ethyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 163506605
4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 67050588
3-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 58203695
2-[4-[2-(5-amino-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol
CID 58204343
2-[4-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol
CID 58204851
2-[4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol
CID 58204320
1-[4-[2-[1-(azetidin-3-yl)imidazol-2-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 58203765
2-[4-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 162564809
[4-(2-hydroxyethyl)piperazin-1-yl]-[8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]methanone
CID 58203954
N-(2-hydroxyethyl)-N-methyl-8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
CID 58203731
tert-butyl 3-[2-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]imidazol-1-yl]azetidine-1-carboxylate
CID 58203701

Frequently Asked Questions

What is the IUPAC name of 4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one (CID 58204209) is 4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one is CC(C)c1nn(C)c(=O)n1-c1nc2c(s1)CCOc1cc(-c3cnn(CCO)c3)ccc1-2.
What is the InChIKey of 4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is WXAJVFXWMBJRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-13(2)20-25-26(3)22(30)28(20)21-24-19-16-5-4-14(15-11-23-27(12-15)7-8-29)10-17(16)31-9-6-18(19)32-21/h4-5,10-13,29H,6-9H2,1-3H3.
What are the key properties of 4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one?
4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 452.54 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[1-(2-hydroxyethyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-2-methyl-5-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 58204209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).