N-(4-cyclopropyl-3-fluorophenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide

C20H22FN3O2S — CID 119048910

IUPACN-(4-cyclopropyl-3-fluorophenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(C2CC2)c(F)c1)N1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C20H22FN3O2S/c21-18-12-16(4-5-17(18)14-2-3-14)22-20(26)24-8-1-7-23(9-10-24)19(25)15-6-11-27-13-15/h4-6,11-14H,1-3,7-10H2,(H,22,26)
InChIKeyKXZLZBLLWYLSHK-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.14
Rot. Bonds3

About N-(4-cyclopropyl-3-fluorophenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide

N-(4-cyclopropyl-3-fluorophenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 119048910) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is N-(4-cyclopropyl-3-fluorophenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-cyclopropyl-3-fluorophenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID119048910
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC NameN-(4-cyclopropyl-3-fluorophenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(C2CC2)c(F)c1)N1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C20H22FN3O2S/c21-18-12-16(4-5-17(18)14-2-3-14)22-20(26)24-8-1-7-23(9-10-24)19(25)15-6-11-27-13-15/h4-6,11-14H,1-3,7-10H2,(H,22,26)
InChIKeyKXZLZBLLWYLSHK-UHFFFAOYSA-N
XLogP4.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(4-cyclopropyl-3-fluorophenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide 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 N-(4-cyclopropyl-3-fluorophenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-cyclopropyl-3-fluorophenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide (CID 119048910) is N-(4-cyclopropyl-3-fluorophenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-cyclopropyl-3-fluorophenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-cyclopropyl-3-fluorophenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(C2CC2)c(F)c1)N1CCCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of N-(4-cyclopropyl-3-fluorophenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is KXZLZBLLWYLSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c21-18-12-16(4-5-17(18)14-2-3-14)22-20(26)24-8-1-7-23(9-10-24)19(25)15-6-11-27-13-15/h4-6,11-14H,1-3,7-10H2,(H,22,26).
What are the key properties of N-(4-cyclopropyl-3-fluorophenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide?
N-(4-cyclopropyl-3-fluorophenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopropyl-3-fluorophenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 119048910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).