4-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonyl]piperazin-2-one

C25H26F3N5O3S — CID 58791186

IUPAC4-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonyl]piperazin-2-one
SMILESCCCCCOc1ccc(Nc2nc(-c3ccc(C(=O)N4CCNC(=O)C4)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C25H26F3N5O3S/c1-2-3-4-11-36-21-8-6-17(12-18(21)25(26,27)28)31-24-32-20(15-37-24)16-5-7-19(30-13-16)23(35)33-10-9-29-22(34)14-33/h5-8,12-13,15H,2-4,9-11,14H2,1H3,(H,29,34)(H,31,32)
InChIKeyAUNIZNSHCYRPSY-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.11
Rot. Bonds9

About 4-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonyl]piperazin-2-one

4-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonyl]piperazin-2-one (PubChem CID 58791186) has the molecular formula C25H26F3N5O3S and a molecular weight of 533.58 g/mol. Its IUPAC name is 4-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonyl]piperazin-2-one
PubChem CID58791186
Molecular FormulaC25H26F3N5O3S
Molecular Weight533.58 g/mol
Exact Mass533.17
IUPAC Name4-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonyl]piperazin-2-one
SMILESCCCCCOc1ccc(Nc2nc(-c3ccc(C(=O)N4CCNC(=O)C4)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C25H26F3N5O3S/c1-2-3-4-11-36-21-8-6-17(12-18(21)25(26,27)28)31-24-32-20(15-37-24)16-5-7-19(30-13-16)23(35)33-10-9-29-22(34)14-33/h5-8,12-13,15H,2-4,9-11,14H2,1H3,(H,29,34)(H,31,32)
InChIKeyAUNIZNSHCYRPSY-UHFFFAOYSA-N
XLogP5.11
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.11
H-Bond Donors ≤ 52
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 4-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonyl]piperazin-2-one?
The IUPAC name of 4-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonyl]piperazin-2-one (CID 58791186) is 4-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonyl]piperazin-2-one is CCCCCOc1ccc(Nc2nc(-c3ccc(C(=O)N4CCNC(=O)C4)nc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 4-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonyl]piperazin-2-one?
The InChIKey is AUNIZNSHCYRPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3S/c1-2-3-4-11-36-21-8-6-17(12-18(21)25(26,27)28)31-24-32-20(15-37-24)16-5-7-19(30-13-16)23(35)33-10-9-29-22(34)14-33/h5-8,12-13,15H,2-4,9-11,14H2,1H3,(H,29,34)(H,31,32).
What are the key properties of 4-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonyl]piperazin-2-one?
4-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonyl]piperazin-2-one has a molecular weight of 533.58 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonyl]piperazin-2-one is sourced from PubChem (CID 58791186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).