1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea

C20H27FN4OS — CID 47022400

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
SMILESCN1CCN(C(CNC(=O)NCCc2ccc(F)cc2)c2cccs2)CC1
InChIInChI=1S/C20H27FN4OS/c1-24-10-12-25(13-11-24)18(19-3-2-14-27-19)15-23-20(26)22-9-8-16-4-6-17(21)7-5-16/h2-7,14,18H,8-13,15H2,1H3,(H2,22,23,26)
InChIKeyQUANXMRMYMZZCZ-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.72
Rot. Bonds7

About 1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea

1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea (PubChem CID 47022400) has the molecular formula C20H27FN4OS and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
PubChem CID47022400
Molecular FormulaC20H27FN4OS
Molecular Weight390.53 g/mol
Exact Mass390.19
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
SMILESCN1CCN(C(CNC(=O)NCCc2ccc(F)cc2)c2cccs2)CC1
InChIInChI=1S/C20H27FN4OS/c1-24-10-12-25(13-11-24)18(19-3-2-14-27-19)15-23-20(26)22-9-8-16-4-6-17(21)7-5-16/h2-7,14,18H,8-13,15H2,1H3,(H2,22,23,26)
InChIKeyQUANXMRMYMZZCZ-UHFFFAOYSA-N
XLogP2.72
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 51291099
1-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(2-phenylethyl)thiourea
CID 30726015
2-(4-fluorophenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 51186575
N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-4-phenylbutanamide
CID 51728290
2-methoxy-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 94670619
1-[2-[benzyl(methyl)amino]ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 60570094
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]oxamide
CID 30835087
1-[2-(4-fluorophenyl)ethyl]-3-[(2R)-2-morpholin-4-yl-2-phenylethyl]urea
CID 51934907
3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]propanamide
CID 110622453
methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate
CID 36505907
2-(4-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 51179491
2-(2,3-dihydro-1H-inden-5-yl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 94006411

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea (CID 47022400) is 1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea is CN1CCN(C(CNC(=O)NCCc2ccc(F)cc2)c2cccs2)CC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea?
The InChIKey is QUANXMRMYMZZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4OS/c1-24-10-12-25(13-11-24)18(19-3-2-14-27-19)15-23-20(26)22-9-8-16-4-6-17(21)7-5-16/h2-7,14,18H,8-13,15H2,1H3,(H2,22,23,26).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea?
1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea has a molecular weight of 390.53 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea is sourced from PubChem (CID 47022400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).