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

C25H30ClF2N5O2S — CID 171407524

IUPAC1-[(2,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea;hydrochloride
SMILESCOc1ccc(C(C)(C)c2csc(NC(=O)NCc3cc(F)c(N4CCNCC4)cc3F)n2)cc1.Cl
InChIInChI=1S/C25H29F2N5O2S.ClH/c1-25(2,17-4-6-18(34-3)7-5-17)22-15-35-24(30-22)31-23(33)29-14-16-12-20(27)21(13-19(16)26)32-10-8-28-9-11-32;/h4-7,12-13,15,28H,8-11,14H2,1-3H3,(H2,29,30,31,33);1H
InChIKeyDINDHZFOUYJEBI-UHFFFAOYSA-N
MW538.06 g/mol
LogP4.91
Rot. Bonds7

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

1-[(2,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea;hydrochloride (PubChem CID 171407524) has the molecular formula C25H30ClF2N5O2S and a molecular weight of 538.06 g/mol. Its IUPAC name is 1-[(2,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-[(2,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea;hydrochloride
PubChem CID171407524
Molecular FormulaC25H30ClF2N5O2S
Molecular Weight538.06 g/mol
Exact Mass537.18
IUPAC Name1-[(2,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea;hydrochloride
SMILESCOc1ccc(C(C)(C)c2csc(NC(=O)NCc3cc(F)c(N4CCNCC4)cc3F)n2)cc1.Cl
InChIInChI=1S/C25H29F2N5O2S.ClH/c1-25(2,17-4-6-18(34-3)7-5-17)22-15-35-24(30-22)31-23(33)29-14-16-12-20(27)21(13-19(16)26)32-10-8-28-9-11-32;/h4-7,12-13,15,28H,8-11,14H2,1-3H3,(H2,29,30,31,33);1H
InChIKeyDINDHZFOUYJEBI-UHFFFAOYSA-N
XLogP4.91
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.06
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea;hydrochloride?
The IUPAC name of 1-[(2,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea;hydrochloride (CID 171407524) is 1-[(2,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea;hydrochloride.
What is the SMILES notation for 1-[(2,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea;hydrochloride?
The canonical SMILES for 1-[(2,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea;hydrochloride is COc1ccc(C(C)(C)c2csc(NC(=O)NCc3cc(F)c(N4CCNCC4)cc3F)n2)cc1.Cl.
What is the InChIKey of 1-[(2,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea;hydrochloride?
The InChIKey is DINDHZFOUYJEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O2S.ClH/c1-25(2,17-4-6-18(34-3)7-5-17)22-15-35-24(30-22)31-23(33)29-14-16-12-20(27)21(13-19(16)26)32-10-8-28-9-11-32;/h4-7,12-13,15,28H,8-11,14H2,1-3H3,(H2,29,30,31,33);1H.
What are the key properties of 1-[(2,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea;hydrochloride?
1-[(2,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea;hydrochloride has a molecular weight of 538.06 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea;hydrochloride is sourced from PubChem (CID 171407524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).