2-[N-acetyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide

C23H23F3N4O3S — CID 58791657

IUPAC2-[N-acetyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESCCCCCOc1ccc(N(C(C)=O)c2nc(C(=O)Nc3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C23H23F3N4O3S/c1-3-4-5-11-33-20-9-8-17(12-18(20)23(24,25)26)30(15(2)31)22-29-19(14-34-22)21(32)28-16-7-6-10-27-13-16/h6-10,12-14H,3-5,11H2,1-2H3,(H,28,32)
InChIKeyBMHCXFDTBARLIL-UHFFFAOYSA-N
MW492.52 g/mol
LogP6.06
Rot. Bonds9

About 2-[N-acetyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide

2-[N-acetyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 58791657) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-[N-acetyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[N-acetyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
PubChem CID58791657
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC Name2-[N-acetyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESCCCCCOc1ccc(N(C(C)=O)c2nc(C(=O)Nc3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C23H23F3N4O3S/c1-3-4-5-11-33-20-9-8-17(12-18(20)23(24,25)26)30(15(2)31)22-29-19(14-34-22)21(32)28-16-7-6-10-27-13-16/h6-10,12-14H,3-5,11H2,1-2H3,(H,28,32)
InChIKeyBMHCXFDTBARLIL-UHFFFAOYSA-N
XLogP6.06
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[N-acetyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[N-acetyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide (CID 58791657) is 2-[N-acetyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[N-acetyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[N-acetyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide is CCCCCOc1ccc(N(C(C)=O)c2nc(C(=O)Nc3cccnc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 2-[N-acetyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The InChIKey is BMHCXFDTBARLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-3-4-5-11-33-20-9-8-17(12-18(20)23(24,25)26)30(15(2)31)22-29-19(14-34-22)21(32)28-16-7-6-10-27-13-16/h6-10,12-14H,3-5,11H2,1-2H3,(H,28,32).
What are the key properties of 2-[N-acetyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide?
2-[N-acetyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 492.52 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-acetyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58791657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).