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

C24H28ClFN4OS — CID 59121884

IUPAC1-(3-chlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea
SMILESO=C(NCCCCN1CCCN(c2csc3cc(F)ccc23)CC1)Nc1cccc(Cl)c1
InChIInChI=1S/C24H28ClFN4OS/c25-18-5-3-6-20(15-18)28-24(31)27-9-1-2-10-29-11-4-12-30(14-13-29)22-17-32-23-16-19(26)7-8-21(22)23/h3,5-8,15-17H,1-2,4,9-14H2,(H2,27,28,31)
InChIKeyQOAIJLAKUMQPAM-UHFFFAOYSA-N
MW475.03 g/mol
LogP5.81
Rot. Bonds7

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

1-(3-chlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea (PubChem CID 59121884) has the molecular formula C24H28ClFN4OS and a molecular weight of 475.03 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea
PubChem CID59121884
Molecular FormulaC24H28ClFN4OS
Molecular Weight475.03 g/mol
Exact Mass474.17
IUPAC Name1-(3-chlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea
SMILESO=C(NCCCCN1CCCN(c2csc3cc(F)ccc23)CC1)Nc1cccc(Cl)c1
InChIInChI=1S/C24H28ClFN4OS/c25-18-5-3-6-20(15-18)28-24(31)27-9-1-2-10-29-11-4-12-30(14-13-29)22-17-32-23-16-19(26)7-8-21(22)23/h3,5-8,15-17H,1-2,4,9-14H2,(H2,27,28,31)
InChIKeyQOAIJLAKUMQPAM-UHFFFAOYSA-N
XLogP5.81
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.03
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(4-fluorophenyl)urea
CID 59121822
1-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]-3-(3-methoxyphenyl)urea
CID 59121849
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
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
N'-(3-chlorophenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42269136
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 15989718
3-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 11519118
1-(3-cyanophenyl)-3-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]urea
CID 22393300
N-(3-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 2901592

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea (CID 59121884) is 1-(3-chlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea is O=C(NCCCCN1CCCN(c2csc3cc(F)ccc23)CC1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea?
The InChIKey is QOAIJLAKUMQPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4OS/c25-18-5-3-6-20(15-18)28-24(31)27-9-1-2-10-29-11-4-12-30(14-13-29)22-17-32-23-16-19(26)7-8-21(22)23/h3,5-8,15-17H,1-2,4,9-14H2,(H2,27,28,31).
What are the key properties of 1-(3-chlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea?
1-(3-chlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea has a molecular weight of 475.03 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-[4-(6-fluoro-1-benzothiophen-3-yl)-1,4-diazepan-1-yl]butyl]urea is sourced from PubChem (CID 59121884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).