4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

C19H25FN4OS — CID 56871277

IUPAC4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1nnc(CN2CCC(=O)N(Cc3ccc(F)cc3)C(C(C)C)C2)s1
InChIInChI=1S/C19H25FN4OS/c1-13(2)17-11-23(12-18-22-21-14(3)26-18)9-8-19(25)24(17)10-15-4-6-16(20)7-5-15/h4-7,13,17H,8-12H2,1-3H3
InChIKeyJCCSSZYEAPLWLG-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.24
Rot. Bonds5

About 4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56871277) has the molecular formula C19H25FN4OS and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID56871277
Molecular FormulaC19H25FN4OS
Molecular Weight376.50 g/mol
Exact Mass376.17
IUPAC Name4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1nnc(CN2CCC(=O)N(Cc3ccc(F)cc3)C(C(C)C)C2)s1
InChIInChI=1S/C19H25FN4OS/c1-13(2)17-11-23(12-18-22-21-14(3)26-18)9-8-19(25)24(17)10-15-4-6-16(20)7-5-15/h4-7,13,17H,8-12H2,1-3H3
InChIKeyJCCSSZYEAPLWLG-UHFFFAOYSA-N
XLogP3.24
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-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 4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 56871277) is 4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is Cc1nnc(CN2CCC(=O)N(Cc3ccc(F)cc3)C(C(C)C)C2)s1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is JCCSSZYEAPLWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4OS/c1-13(2)17-11-23(12-18-22-21-14(3)26-18)9-8-19(25)24(17)10-15-4-6-16(20)7-5-15/h4-7,13,17H,8-12H2,1-3H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 376.50 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56871277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).