1-(3,5-dichlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea

C24H27Cl2FN4OS — CID 59121817

IUPAC1-(3,5-dichlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea
SMILESO=C(NCCCCN1CCCN(c2csc3cc(F)ccc23)CC1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H27Cl2FN4OS/c25-17-12-18(26)14-20(13-17)29-24(32)28-6-1-2-7-30-8-3-9-31(11-10-30)22-16-33-23-15-19(27)4-5-21(22)23/h4-5,12-16H,1-3,6-11H2,(H2,28,29,32)
InChIKeySRAGCLFHPYTNQG-UHFFFAOYSA-N
MW509.48 g/mol
LogP6.46
Rot. Bonds7

About 1-(3,5-dichlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea

1-(3,5-dichlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea (PubChem CID 59121817) has the molecular formula C24H27Cl2FN4OS and a molecular weight of 509.48 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea
PubChem CID59121817
Molecular FormulaC24H27Cl2FN4OS
Molecular Weight509.48 g/mol
Exact Mass508.13
IUPAC Name1-(3,5-dichlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea
SMILESO=C(NCCCCN1CCCN(c2csc3cc(F)ccc23)CC1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H27Cl2FN4OS/c25-17-12-18(26)14-20(13-17)29-24(32)28-6-1-2-7-30-8-3-9-31(11-10-30)22-16-33-23-15-19(27)4-5-21(22)23/h4-5,12-16H,1-3,6-11H2,(H2,28,29,32)
InChIKeySRAGCLFHPYTNQG-UHFFFAOYSA-N
XLogP6.46
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3,5-dichlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea 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

1-(3-chlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea
CID 59121884
1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)urea
CID 59121822
1-(2,5-difluorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea
CID 59121836
1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 59121850
1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3-methoxyphenyl)urea
CID 59121849
N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide
CID 68996894
4-(6-fluoro-1-benzothiophen-3-yl)-N-pentyl-1,4-diazepan-1-amine
CID 69044469
4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-1-(3-methylpiperidin-1-yl)butan-1-one
CID 58817755
4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-N-heptan-4-yl-N-propylbutanamide
CID 71057338
6-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]hexanamide
CID 23136822
1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-(4-pyridin-3-ylphenyl)urea
CID 59840335
N-cyclohexyl-4-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]butanamide
CID 58817663

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea (CID 59121817) is 1-(3,5-dichlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea is O=C(NCCCCN1CCCN(c2csc3cc(F)ccc23)CC1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea?
The InChIKey is SRAGCLFHPYTNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2FN4OS/c25-17-12-18(26)14-20(13-17)29-24(32)28-6-1-2-7-30-8-3-9-31(11-10-30)22-16-33-23-15-19(27)4-5-21(22)23/h4-5,12-16H,1-3,6-11H2,(H2,28,29,32).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea?
1-(3,5-dichlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea has a molecular weight of 509.48 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea is sourced from PubChem (CID 59121817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).