1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea

C28H41FN4O2S — CID 42724750

IUPAC1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea
SMILESCCCCCCCCNC(=O)N(CCN1CCN(C(=O)Cc2cccs2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C28H41FN4O2S/c1-2-3-4-5-6-7-14-30-28(35)33(23-24-10-12-25(29)13-11-24)20-17-31-15-18-32(19-16-31)27(34)22-26-9-8-21-36-26/h8-13,21H,2-7,14-20,22-23H2,1H3,(H,30,35)
InChIKeySHSNEXSUUHZHCK-UHFFFAOYSA-N
MW516.73 g/mol
LogP5.15
Rot. Bonds14

About 1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea

1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea (PubChem CID 42724750) has the molecular formula C28H41FN4O2S and a molecular weight of 516.73 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea
PubChem CID42724750
Molecular FormulaC28H41FN4O2S
Molecular Weight516.73 g/mol
Exact Mass516.29
IUPAC Name1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea
SMILESCCCCCCCCNC(=O)N(CCN1CCN(C(=O)Cc2cccs2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C28H41FN4O2S/c1-2-3-4-5-6-7-14-30-28(35)33(23-24-10-12-25(29)13-11-24)20-17-31-15-18-32(19-16-31)27(34)22-26-9-8-21-36-26/h8-13,21H,2-7,14-20,22-23H2,1H3,(H,30,35)
InChIKeySHSNEXSUUHZHCK-UHFFFAOYSA-N
XLogP5.15
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea
CID 42657771
N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 3371076
N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 42710309
4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 42710311
1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea
CID 42709552
N-[(4-fluorophenyl)methyl]-N-[2-(4-heptanoylpiperazin-1-yl)ethyl]pentanamide
CID 42709634
1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea
CID 55912295
N-[(4-fluorophenyl)methyl]-N-[2-(4-propanoylpiperazin-1-yl)ethyl]hexanamide
CID 42710183
N-[2-[4-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide
CID 42710256
N-[(4-fluorophenyl)methyl]-N-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-2-thiophen-2-ylacetamide
CID 42710253
4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 4283328
1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 4662917

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea (CID 42724750) is 1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea is CCCCCCCCNC(=O)N(CCN1CCN(C(=O)Cc2cccs2)CC1)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea?
The InChIKey is SHSNEXSUUHZHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN4O2S/c1-2-3-4-5-6-7-14-30-28(35)33(23-24-10-12-25(29)13-11-24)20-17-31-15-18-32(19-16-31)27(34)22-26-9-8-21-36-26/h8-13,21H,2-7,14-20,22-23H2,1H3,(H,30,35).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea?
1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea has a molecular weight of 516.73 g/mol, XLogP of 5.15, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 42724750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).