1-(2-hydroxyethyl)-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol

C15H22N4O2S — CID 74232860

IUPAC1-(2-hydroxyethyl)-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol
SMILESOCCN1CCN(Cc2ccc(-c3ccn[nH]3)s2)CC(O)C1
InChIInChI=1S/C15H22N4O2S/c20-8-7-18-5-6-19(10-12(21)9-18)11-13-1-2-15(22-13)14-3-4-16-17-14/h1-4,12,20-21H,5-11H2,(H,16,17)
InChIKeyYILWJDFUOCKEOK-UHFFFAOYSA-N
MW322.43 g/mol
LogP0.61
Rot. Bonds5

About 1-(2-hydroxyethyl)-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol

1-(2-hydroxyethyl)-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol (PubChem CID 74232860) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol
PubChem CID74232860
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name1-(2-hydroxyethyl)-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol
SMILESOCCN1CCN(Cc2ccc(-c3ccn[nH]3)s2)CC(O)C1
InChIInChI=1S/C15H22N4O2S/c20-8-7-18-5-6-19(10-12(21)9-18)11-13-1-2-15(22-13)14-3-4-16-17-14/h1-4,12,20-21H,5-11H2,(H,16,17)
InChIKeyYILWJDFUOCKEOK-UHFFFAOYSA-N
XLogP0.61
TPSA75.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(2-hydroxyethyl)-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol 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 1-(2-hydroxyethyl)-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol?
The IUPAC name of 1-(2-hydroxyethyl)-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol (CID 74232860) is 1-(2-hydroxyethyl)-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol.
What is the SMILES notation for 1-(2-hydroxyethyl)-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol?
The canonical SMILES for 1-(2-hydroxyethyl)-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol is OCCN1CCN(Cc2ccc(-c3ccn[nH]3)s2)CC(O)C1.
What is the InChIKey of 1-(2-hydroxyethyl)-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol?
The InChIKey is YILWJDFUOCKEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c20-8-7-18-5-6-19(10-12(21)9-18)11-13-1-2-15(22-13)14-3-4-16-17-14/h1-4,12,20-21H,5-11H2,(H,16,17).
What are the key properties of 1-(2-hydroxyethyl)-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol?
1-(2-hydroxyethyl)-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol has a molecular weight of 322.43 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4-diazepan-6-ol is sourced from PubChem (CID 74232860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).