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

C21H21F3N4O2S — CID 58791264

IUPAC2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESCCCCCOc1ccc(Nc2nc(C(=O)Nc3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C21H21F3N4O2S/c1-2-3-4-10-30-18-8-7-14(11-16(18)21(22,23)24)27-20-28-17(13-31-20)19(29)26-15-6-5-9-25-12-15/h5-9,11-13H,2-4,10H2,1H3,(H,26,29)(H,27,28)
InChIKeyAMKIQPNOWPQQFN-UHFFFAOYSA-N
MW450.49 g/mol
LogP6.12
Rot. Bonds9

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

2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 58791264) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
PubChem CID58791264
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
SMILESCCCCCOc1ccc(Nc2nc(C(=O)Nc3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C21H21F3N4O2S/c1-2-3-4-10-30-18-8-7-14(11-16(18)21(22,23)24)27-20-28-17(13-31-20)19(29)26-15-6-5-9-25-12-15/h5-9,11-13H,2-4,10H2,1H3,(H,26,29)(H,27,28)
InChIKeyAMKIQPNOWPQQFN-UHFFFAOYSA-N
XLogP6.12
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 56.12
H-Bond Donors ≤ 52
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-[4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide (CID 58791264) is 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide is CCCCCOc1ccc(Nc2nc(C(=O)Nc3cccnc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide?
The InChIKey is AMKIQPNOWPQQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c1-2-3-4-10-30-18-8-7-14(11-16(18)21(22,23)24)27-20-28-17(13-31-20)19(29)26-15-6-5-9-25-12-15/h5-9,11-13H,2-4,10H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide?
2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 450.49 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-pentoxy-3-(trifluoromethyl)anilino]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58791264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).