N-methyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide

C22H23F3N4O2S — CID 58791581

IUPACN-methyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESCCCCCOc1ccc(Nc2nc(-c3ccc(C(=O)NC)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O2S/c1-3-4-5-10-31-19-9-7-15(11-16(19)22(23,24)25)28-21-29-18(13-32-21)14-6-8-17(27-12-14)20(30)26-2/h6-9,11-13H,3-5,10H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyBAJYGFAJFJJXKC-UHFFFAOYSA-N
MW464.51 g/mol
LogP5.90
Rot. Bonds9

About N-methyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide

N-methyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide (PubChem CID 58791581) has the molecular formula C22H23F3N4O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is N-methyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide
PubChem CID58791581
Molecular FormulaC22H23F3N4O2S
Molecular Weight464.51 g/mol
Exact Mass464.15
IUPAC NameN-methyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESCCCCCOc1ccc(Nc2nc(-c3ccc(C(=O)NC)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C22H23F3N4O2S/c1-3-4-5-10-31-19-9-7-15(11-16(19)22(23,24)25)28-21-29-18(13-32-21)14-6-8-17(27-12-14)20(30)26-2/h6-9,11-13H,3-5,10H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyBAJYGFAJFJJXKC-UHFFFAOYSA-N
XLogP5.90
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.90
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 N-methyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The IUPAC name of N-methyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide (CID 58791581) is N-methyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide is CCCCCOc1ccc(Nc2nc(-c3ccc(C(=O)NC)nc3)cs2)cc1C(F)(F)F.
What is the InChIKey of N-methyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The InChIKey is BAJYGFAJFJJXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S/c1-3-4-5-10-31-19-9-7-15(11-16(19)22(23,24)25)28-21-29-18(13-32-21)14-6-8-17(27-12-14)20(30)26-2/h6-9,11-13H,3-5,10H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of N-methyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
N-methyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide has a molecular weight of 464.51 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 58791581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).