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

C23H25F3N4O2S — CID 24896115

IUPAC3-ethyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESCCCCCOc1ccc(N(C(=O)NCC)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C23H25F3N4O2S/c1-3-5-6-12-32-20-10-9-17(13-18(20)23(24,25)26)30(21(31)28-4-2)22-29-19(15-33-22)16-8-7-11-27-14-16/h7-11,13-15H,3-6,12H2,1-2H3,(H,28,31)
InChIKeyZMCNRRNKEMQNMD-UHFFFAOYSA-N
MW478.54 g/mol
LogP6.66
Rot. Bonds9

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

3-ethyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (PubChem CID 24896115) has the molecular formula C23H25F3N4O2S and a molecular weight of 478.54 g/mol. Its IUPAC name is 3-ethyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name3-ethyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
PubChem CID24896115
Molecular FormulaC23H25F3N4O2S
Molecular Weight478.54 g/mol
Exact Mass478.17
IUPAC Name3-ethyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESCCCCCOc1ccc(N(C(=O)NCC)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C23H25F3N4O2S/c1-3-5-6-12-32-20-10-9-17(13-18(20)23(24,25)26)30(21(31)28-4-2)22-29-19(15-33-22)16-8-7-11-27-14-16/h7-11,13-15H,3-6,12H2,1-2H3,(H,28,31)
InChIKeyZMCNRRNKEMQNMD-UHFFFAOYSA-N
XLogP6.66
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 56.66
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 3-ethyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 3-ethyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (CID 24896115) is 3-ethyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 3-ethyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 3-ethyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is CCCCCOc1ccc(N(C(=O)NCC)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 3-ethyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The InChIKey is ZMCNRRNKEMQNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2S/c1-3-5-6-12-32-20-10-9-17(13-18(20)23(24,25)26)30(21(31)28-4-2)22-29-19(15-33-22)16-8-7-11-27-14-16/h7-11,13-15H,3-6,12H2,1-2H3,(H,28,31).
What are the key properties of 3-ethyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
3-ethyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea has a molecular weight of 478.54 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 24896115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).