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

C22H23F3N4O2S — CID 58791989

IUPAC2-[N-methyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESCCCCCOc1ccc(N(C)c2nc(C(=O)Nc3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O2S/c1-3-4-5-11-31-19-9-8-16(12-17(19)22(23,24)25)29(2)21-28-18(14-32-21)20(30)27-15-7-6-10-26-13-15/h6-10,12-14H,3-5,11H2,1-2H3,(H,27,30)
InChIKeyMQINJBHVUOJGBT-UHFFFAOYSA-N
MW464.51 g/mol
LogP6.15
Rot. Bonds9

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

2-[N-methyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 58791989) has the molecular formula C22H23F3N4O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-[N-methyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[N-methyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
PubChem CID58791989
Molecular FormulaC22H23F3N4O2S
Molecular Weight464.51 g/mol
Exact Mass464.15
IUPAC Name2-[N-methyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESCCCCCOc1ccc(N(C)c2nc(C(=O)Nc3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O2S/c1-3-4-5-11-31-19-9-8-16(12-17(19)22(23,24)25)29(2)21-28-18(14-32-21)20(30)27-15-7-6-10-26-13-15/h6-10,12-14H,3-5,11H2,1-2H3,(H,27,30)
InChIKeyMQINJBHVUOJGBT-UHFFFAOYSA-N
XLogP6.15
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 56.15
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-methyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[N-methyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide (CID 58791989) is 2-[N-methyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[N-methyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[N-methyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide is CCCCCOc1ccc(N(C)c2nc(C(=O)Nc3cccnc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 2-[N-methyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The InChIKey is MQINJBHVUOJGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S/c1-3-4-5-11-31-19-9-8-16(12-17(19)22(23,24)25)29(2)21-28-18(14-32-21)20(30)27-15-7-6-10-26-13-15/h6-10,12-14H,3-5,11H2,1-2H3,(H,27,30).
What are the key properties of 2-[N-methyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide?
2-[N-methyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 464.51 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58791989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).