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

C25H29F3N4O2S — CID 24896116

IUPAC3-tert-butyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESCCCCCOc1ccc(N(C(=O)NC(C)(C)C)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C25H29F3N4O2S/c1-5-6-7-13-34-21-11-10-18(14-19(21)25(26,27)28)32(22(33)31-24(2,3)4)23-30-20(16-35-23)17-9-8-12-29-15-17/h8-12,14-16H,5-7,13H2,1-4H3,(H,31,33)
InChIKeyZIMUFHZVVIRLPQ-UHFFFAOYSA-N
MW506.59 g/mol
LogP7.44
Rot. Bonds8

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

3-tert-butyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (PubChem CID 24896116) has the molecular formula C25H29F3N4O2S and a molecular weight of 506.59 g/mol. Its IUPAC name is 3-tert-butyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name3-tert-butyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
PubChem CID24896116
Molecular FormulaC25H29F3N4O2S
Molecular Weight506.59 g/mol
Exact Mass506.20
IUPAC Name3-tert-butyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESCCCCCOc1ccc(N(C(=O)NC(C)(C)C)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C25H29F3N4O2S/c1-5-6-7-13-34-21-11-10-18(14-19(21)25(26,27)28)32(22(33)31-24(2,3)4)23-30-20(16-35-23)17-9-8-12-29-15-17/h8-12,14-16H,5-7,13H2,1-4H3,(H,31,33)
InChIKeyZIMUFHZVVIRLPQ-UHFFFAOYSA-N
XLogP7.44
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 57.44
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-tert-butyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 3-tert-butyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (CID 24896116) is 3-tert-butyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 3-tert-butyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 3-tert-butyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is CCCCCOc1ccc(N(C(=O)NC(C)(C)C)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 3-tert-butyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The InChIKey is ZIMUFHZVVIRLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2S/c1-5-6-7-13-34-21-11-10-18(14-19(21)25(26,27)28)32(22(33)31-24(2,3)4)23-30-20(16-35-23)17-9-8-12-29-15-17/h8-12,14-16H,5-7,13H2,1-4H3,(H,31,33).
What are the key properties of 3-tert-butyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
3-tert-butyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea has a molecular weight of 506.59 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 24896116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).