1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea

C23H27FN6OS — CID 55575073

IUPAC1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C23H27FN6OS/c24-19-7-5-18(6-8-19)21(20-4-1-17-32-20)28-23(31)27-11-3-12-29-13-15-30(16-14-29)22-25-9-2-10-26-22/h1-2,4-10,17,21H,3,11-16H2,(H2,27,28,31)
InChIKeyGDHFTDPESHPWOA-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.28
Rot. Bonds8

About 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea

1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea (PubChem CID 55575073) has the molecular formula C23H27FN6OS and a molecular weight of 454.58 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
PubChem CID55575073
Molecular FormulaC23H27FN6OS
Molecular Weight454.58 g/mol
Exact Mass454.20
IUPAC Name1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C23H27FN6OS/c24-19-7-5-18(6-8-19)21(20-4-1-17-32-20)28-23(31)27-11-3-12-29-13-15-30(16-14-29)22-25-9-2-10-26-22/h1-2,4-10,17,21H,3,11-16H2,(H2,27,28,31)
InChIKeyGDHFTDPESHPWOA-UHFFFAOYSA-N
XLogP3.28
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]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

2-(4-fluorophenyl)sulfanyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39540021
2-(4-fluorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39540125
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999509
1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55923113
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55792466
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 43036024
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetamide
CID 56684572
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]thiophene-2-carboxamide
CID 42224892
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111232965
1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55697068
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]pyridine-2-carboxamide
CID 25435351
1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 60548774

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea (CID 55575073) is 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea is O=C(NCCCN1CCN(c2ncccn2)CC1)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The InChIKey is GDHFTDPESHPWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6OS/c24-19-7-5-18(6-8-19)21(20-4-1-17-32-20)28-23(31)27-11-3-12-29-13-15-30(16-14-29)22-25-9-2-10-26-22/h1-2,4-10,17,21H,3,11-16H2,(H2,27,28,31).
What are the key properties of 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea has a molecular weight of 454.58 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 55575073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).