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

C25H31FN4O2S — CID 59121849

IUPAC1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCCCN2CCCN(c3csc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C25H31FN4O2S/c1-32-21-7-4-6-20(17-21)28-25(31)27-10-2-3-11-29-12-5-13-30(15-14-29)23-18-33-24-16-19(26)8-9-22(23)24/h4,6-9,16-18H,2-3,5,10-15H2,1H3,(H2,27,28,31)
InChIKeyXWGPALJNIRGBHV-UHFFFAOYSA-N
MW470.61 g/mol
LogP5.16
Rot. Bonds8

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

1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3-methoxyphenyl)urea (PubChem CID 59121849) has the molecular formula C25H31FN4O2S and a molecular weight of 470.61 g/mol. Its IUPAC name is 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3-methoxyphenyl)urea
PubChem CID59121849
Molecular FormulaC25H31FN4O2S
Molecular Weight470.61 g/mol
Exact Mass470.22
IUPAC Name1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCCCCN2CCCN(c3csc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C25H31FN4O2S/c1-32-21-7-4-6-20(17-21)28-25(31)27-10-2-3-11-29-12-5-13-30(15-14-29)23-18-33-24-16-19(26)8-9-22(23)24/h4,6-9,16-18H,2-3,5,10-15H2,1H3,(H2,27,28,31)
InChIKeyXWGPALJNIRGBHV-UHFFFAOYSA-N
XLogP5.16
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methoxyphenyl)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-(3,4,5-trimethoxyphenyl)urea
CID 59121850
1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)urea
CID 59121822
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
N-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-phenylprop-2-enamide
CID 68996894
1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea
CID 22393472
4-(6-fluoro-1-benzothiophen-3-yl)-N-pentyl-1,4-diazepan-1-amine
CID 69044469
1-[4-(3-methoxyphenyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea
CID 143531596
1-(4-fluorophenyl)-3-[3-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393448
1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[3-(prop-1-en-2-ylamino)phenyl]phenyl]urea
CID 59840365
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
CID 166381996

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-(3-methoxyphenyl)urea?
The IUPAC name of 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3-methoxyphenyl)urea (CID 59121849) is 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NCCCCN2CCCN(c3csc4cc(F)ccc34)CC2)c1.
What is the InChIKey of 1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3-methoxyphenyl)urea?
The InChIKey is XWGPALJNIRGBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2S/c1-32-21-7-4-6-20(17-21)28-25(31)27-10-2-3-11-29-12-5-13-30(15-14-29)23-18-33-24-16-19(26)8-9-22(23)24/h4,6-9,16-18H,2-3,5,10-15H2,1H3,(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-(3-methoxyphenyl)urea?
1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3-methoxyphenyl)urea has a molecular weight of 470.61 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-(3-methoxyphenyl)urea is sourced from PubChem (CID 59121849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).