1-[(3,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea

C25H29F2N5OS — CID 175619586

IUPAC1-[(3,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(C(C)(C)c2csc(NC(=O)NCc3cc(F)c(N4CCNCC4)c(F)c3)n2)cc1
InChIInChI=1S/C25H29F2N5OS/c1-16-4-6-18(7-5-16)25(2,3)21-15-34-24(30-21)31-23(33)29-14-17-12-19(26)22(20(27)13-17)32-10-8-28-9-11-32/h4-7,12-13,15,28H,8-11,14H2,1-3H3,(H2,29,30,31,33)
InChIKeyOEUIOKLFSNOCPE-UHFFFAOYSA-N
MW485.60 g/mol
LogP4.79
Rot. Bonds6

About 1-[(3,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea

1-[(3,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea (PubChem CID 175619586) has the molecular formula C25H29F2N5OS and a molecular weight of 485.60 g/mol. Its IUPAC name is 1-[(3,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(3,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea
PubChem CID175619586
Molecular FormulaC25H29F2N5OS
Molecular Weight485.60 g/mol
Exact Mass485.21
IUPAC Name1-[(3,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(C(C)(C)c2csc(NC(=O)NCc3cc(F)c(N4CCNCC4)c(F)c3)n2)cc1
InChIInChI=1S/C25H29F2N5OS/c1-16-4-6-18(7-5-16)25(2,3)21-15-34-24(30-21)31-23(33)29-14-17-12-19(26)22(20(27)13-17)32-10-8-28-9-11-32/h4-7,12-13,15,28H,8-11,14H2,1-3H3,(H2,29,30,31,33)
InChIKeyOEUIOKLFSNOCPE-UHFFFAOYSA-N
XLogP4.79
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(3,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(3,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea (CID 175619586) is 1-[(3,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(3,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(3,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea is Cc1ccc(C(C)(C)c2csc(NC(=O)NCc3cc(F)c(N4CCNCC4)c(F)c3)n2)cc1.
What is the InChIKey of 1-[(3,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea?
The InChIKey is OEUIOKLFSNOCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5OS/c1-16-4-6-18(7-5-16)25(2,3)21-15-34-24(30-21)31-23(33)29-14-17-12-19(26)22(20(27)13-17)32-10-8-28-9-11-32/h4-7,12-13,15,28H,8-11,14H2,1-3H3,(H2,29,30,31,33).
What are the key properties of 1-[(3,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea?
1-[(3,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea has a molecular weight of 485.60 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methylphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 175619586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).