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

C24H28F2N4OS — CID 59121822

IUPAC1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)urea
SMILESO=C(NCCCCN1CCCN(c2csc3cc(F)ccc23)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C24H28F2N4OS/c25-18-4-7-20(8-5-18)28-24(31)27-10-1-2-11-29-12-3-13-30(15-14-29)22-17-32-23-16-19(26)6-9-21(22)23/h4-9,16-17H,1-3,10-15H2,(H2,27,28,31)
InChIKeyFLUIOYIJSZPZEQ-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.29
Rot. Bonds7

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

1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)urea (PubChem CID 59121822) has the molecular formula C24H28F2N4OS and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)urea
PubChem CID59121822
Molecular FormulaC24H28F2N4OS
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)urea
SMILESO=C(NCCCCN1CCCN(c2csc3cc(F)ccc23)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C24H28F2N4OS/c25-18-4-7-20(8-5-18)28-24(31)27-10-1-2-11-29-12-3-13-30(15-14-29)22-17-32-23-16-19(26)6-9-21(22)23/h4-9,16-17H,1-3,10-15H2,(H2,27,28,31)
InChIKeyFLUIOYIJSZPZEQ-UHFFFAOYSA-N
XLogP5.29
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)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-(3,5-dichlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea
CID 59121817
1-(2,5-difluorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea
CID 59121836
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-(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
1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-(4-pyridin-3-ylphenyl)urea
CID 59840335
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea
CID 87006985
4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]-N-heptan-4-yl-N-propylbutanamide
CID 71057338
1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea
CID 46831360

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)urea (CID 59121822) is 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)urea is O=C(NCCCCN1CCCN(c2csc3cc(F)ccc23)CC1)Nc1ccc(F)cc1.
What is the InChIKey of 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)urea?
The InChIKey is FLUIOYIJSZPZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4OS/c25-18-4-7-20(8-5-18)28-24(31)27-10-1-2-11-29-12-3-13-30(15-14-29)22-17-32-23-16-19(26)6-9-21(22)23/h4-9,16-17H,1-3,10-15H2,(H2,27,28,31).
What are the key properties of 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)urea?
1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)urea has a molecular weight of 458.58 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 59121822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).