1-[4-pentoxy-3-(trifluoromethyl)phenyl]-3-phenyl-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

C27H25F3N4O2S — CID 24896118

IUPAC1-[4-pentoxy-3-(trifluoromethyl)phenyl]-3-phenyl-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESCCCCCOc1ccc(N(C(=O)Nc2ccccc2)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C27H25F3N4O2S/c1-2-3-7-15-36-24-13-12-21(16-22(24)27(28,29)30)34(25(35)32-20-10-5-4-6-11-20)26-33-23(18-37-26)19-9-8-14-31-17-19/h4-6,8-14,16-18H,2-3,7,15H2,1H3,(H,32,35)
InChIKeyDOBZOQOOGVSLPK-UHFFFAOYSA-N
MW526.58 g/mol
LogP8.16
Rot. Bonds9

About 1-[4-pentoxy-3-(trifluoromethyl)phenyl]-3-phenyl-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

1-[4-pentoxy-3-(trifluoromethyl)phenyl]-3-phenyl-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (PubChem CID 24896118) has the molecular formula C27H25F3N4O2S and a molecular weight of 526.58 g/mol. Its IUPAC name is 1-[4-pentoxy-3-(trifluoromethyl)phenyl]-3-phenyl-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-pentoxy-3-(trifluoromethyl)phenyl]-3-phenyl-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
PubChem CID24896118
Molecular FormulaC27H25F3N4O2S
Molecular Weight526.58 g/mol
Exact Mass526.17
IUPAC Name1-[4-pentoxy-3-(trifluoromethyl)phenyl]-3-phenyl-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESCCCCCOc1ccc(N(C(=O)Nc2ccccc2)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C27H25F3N4O2S/c1-2-3-7-15-36-24-13-12-21(16-22(24)27(28,29)30)34(25(35)32-20-10-5-4-6-11-20)26-33-23(18-37-26)19-9-8-14-31-17-19/h4-6,8-14,16-18H,2-3,7,15H2,1H3,(H,32,35)
InChIKeyDOBZOQOOGVSLPK-UHFFFAOYSA-N
XLogP8.16
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-pentoxy-3-(trifluoromethyl)phenyl]-3-phenyl-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[4-pentoxy-3-(trifluoromethyl)phenyl]-3-phenyl-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (CID 24896118) is 1-[4-pentoxy-3-(trifluoromethyl)phenyl]-3-phenyl-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[4-pentoxy-3-(trifluoromethyl)phenyl]-3-phenyl-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[4-pentoxy-3-(trifluoromethyl)phenyl]-3-phenyl-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is CCCCCOc1ccc(N(C(=O)Nc2ccccc2)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-pentoxy-3-(trifluoromethyl)phenyl]-3-phenyl-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The InChIKey is DOBZOQOOGVSLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2S/c1-2-3-7-15-36-24-13-12-21(16-22(24)27(28,29)30)34(25(35)32-20-10-5-4-6-11-20)26-33-23(18-37-26)19-9-8-14-31-17-19/h4-6,8-14,16-18H,2-3,7,15H2,1H3,(H,32,35).
What are the key properties of 1-[4-pentoxy-3-(trifluoromethyl)phenyl]-3-phenyl-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
1-[4-pentoxy-3-(trifluoromethyl)phenyl]-3-phenyl-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea has a molecular weight of 526.58 g/mol, XLogP of 8.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-pentoxy-3-(trifluoromethyl)phenyl]-3-phenyl-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 24896118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).