5-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2-oxazole-3-carboxamide

C25H23F3N4O3S — CID 24896542

IUPAC5-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2-oxazole-3-carboxamide
SMILESCCCCCOc1ccc(N(C(=O)c2cc(C)on2)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C25H23F3N4O3S/c1-3-4-5-11-34-22-9-8-18(13-19(22)25(26,27)28)32(23(33)20-12-16(2)35-31-20)24-30-21(15-36-24)17-7-6-10-29-14-17/h6-10,12-15H,3-5,11H2,1-2H3
InChIKeyBLFKCQUQRWBYNH-UHFFFAOYSA-N
MW516.55 g/mol
LogP7.07
Rot. Bonds9

About 5-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2-oxazole-3-carboxamide

5-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2-oxazole-3-carboxamide (PubChem CID 24896542) has the molecular formula C25H23F3N4O3S and a molecular weight of 516.55 g/mol. Its IUPAC name is 5-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2-oxazole-3-carboxamide
PubChem CID24896542
Molecular FormulaC25H23F3N4O3S
Molecular Weight516.55 g/mol
Exact Mass516.14
IUPAC Name5-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2-oxazole-3-carboxamide
SMILESCCCCCOc1ccc(N(C(=O)c2cc(C)on2)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C25H23F3N4O3S/c1-3-4-5-11-34-22-9-8-18(13-19(22)25(26,27)28)32(23(33)20-12-16(2)35-31-20)24-30-21(15-36-24)17-7-6-10-29-14-17/h6-10,12-15H,3-5,11H2,1-2H3
InChIKeyBLFKCQUQRWBYNH-UHFFFAOYSA-N
XLogP7.07
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2-oxazole-3-carboxamide (CID 24896542) is 5-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2-oxazole-3-carboxamide is CCCCCOc1ccc(N(C(=O)c2cc(C)on2)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 5-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is BLFKCQUQRWBYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3S/c1-3-4-5-11-34-22-9-8-18(13-19(22)25(26,27)28)32(23(33)20-12-16(2)35-31-20)24-30-21(15-36-24)17-7-6-10-29-14-17/h6-10,12-15H,3-5,11H2,1-2H3.
What are the key properties of 5-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2-oxazole-3-carboxamide?
5-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 24896542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).