6-hydroxy-4-(4-methylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one

C18H20N2O3S — CID 118738616

IUPAC6-hydroxy-4-(4-methylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one
SMILESCc1ccc(C(=O)N2CC(=O)N(Cc3cccs3)CC(O)C2)cc1
InChIInChI=1S/C18H20N2O3S/c1-13-4-6-14(7-5-13)18(23)20-10-15(21)9-19(17(22)12-20)11-16-3-2-8-24-16/h2-8,15,21H,9-12H2,1H3
InChIKeyYTMNYBFULYOSDR-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.90
Rot. Bonds3

About 6-hydroxy-4-(4-methylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one

6-hydroxy-4-(4-methylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one (PubChem CID 118738616) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 6-hydroxy-4-(4-methylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-hydroxy-4-(4-methylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one
PubChem CID118738616
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name6-hydroxy-4-(4-methylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one
SMILESCc1ccc(C(=O)N2CC(=O)N(Cc3cccs3)CC(O)C2)cc1
InChIInChI=1S/C18H20N2O3S/c1-13-4-6-14(7-5-13)18(23)20-10-15(21)9-19(17(22)12-20)11-16-3-2-8-24-16/h2-8,15,21H,9-12H2,1H3
InChIKeyYTMNYBFULYOSDR-UHFFFAOYSA-N
XLogP1.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-hydroxy-4-(4-methylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one 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 6-hydroxy-4-(4-methylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 6-hydroxy-4-(4-methylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one (CID 118738616) is 6-hydroxy-4-(4-methylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-hydroxy-4-(4-methylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-hydroxy-4-(4-methylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one is Cc1ccc(C(=O)N2CC(=O)N(Cc3cccs3)CC(O)C2)cc1.
What is the InChIKey of 6-hydroxy-4-(4-methylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is YTMNYBFULYOSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13-4-6-14(7-5-13)18(23)20-10-15(21)9-19(17(22)12-20)11-16-3-2-8-24-16/h2-8,15,21H,9-12H2,1H3.
What are the key properties of 6-hydroxy-4-(4-methylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one?
6-hydroxy-4-(4-methylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 344.44 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-(4-methylbenzoyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 118738616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).