morpholin-4-yl-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone

C25H27F3N4O3S — CID 58791396

IUPACmorpholin-4-yl-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone
SMILESCCCCCOc1ccc(Nc2nc(-c3ccc(C(=O)N4CCOCC4)cn3)cs2)cc1C(F)(F)F
InChIInChI=1S/C25H27F3N4O3S/c1-2-3-4-11-35-22-8-6-18(14-19(22)25(26,27)28)30-24-31-21(16-36-24)20-7-5-17(15-29-20)23(33)32-9-12-34-13-10-32/h5-8,14-16H,2-4,9-13H2,1H3,(H,30,31)
InChIKeyFFEGAYBPRPTPLV-UHFFFAOYSA-N
MW520.58 g/mol
LogP6.01
Rot. Bonds9

About morpholin-4-yl-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone

morpholin-4-yl-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone (PubChem CID 58791396) has the molecular formula C25H27F3N4O3S and a molecular weight of 520.58 g/mol. Its IUPAC name is morpholin-4-yl-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone
PubChem CID58791396
Molecular FormulaC25H27F3N4O3S
Molecular Weight520.58 g/mol
Exact Mass520.18
IUPAC Namemorpholin-4-yl-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone
SMILESCCCCCOc1ccc(Nc2nc(-c3ccc(C(=O)N4CCOCC4)cn3)cs2)cc1C(F)(F)F
InChIInChI=1S/C25H27F3N4O3S/c1-2-3-4-11-35-22-8-6-18(14-19(22)25(26,27)28)30-24-31-21(16-36-24)20-7-5-17(15-29-20)23(33)32-9-12-34-13-10-32/h5-8,14-16H,2-4,9-13H2,1H3,(H,30,31)
InChIKeyFFEGAYBPRPTPLV-UHFFFAOYSA-N
XLogP6.01
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 56.01
H-Bond Donors ≤ 51
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 morpholin-4-yl-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone?
The IUPAC name of morpholin-4-yl-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone (CID 58791396) is morpholin-4-yl-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone.
What is the SMILES notation for morpholin-4-yl-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone?
The canonical SMILES for morpholin-4-yl-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone is CCCCCOc1ccc(Nc2nc(-c3ccc(C(=O)N4CCOCC4)cn3)cs2)cc1C(F)(F)F.
What is the InChIKey of morpholin-4-yl-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone?
The InChIKey is FFEGAYBPRPTPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3S/c1-2-3-4-11-35-22-8-6-18(14-19(22)25(26,27)28)30-24-31-21(16-36-24)20-7-5-17(15-29-20)23(33)32-9-12-34-13-10-32/h5-8,14-16H,2-4,9-13H2,1H3,(H,30,31).
What are the key properties of morpholin-4-yl-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone?
morpholin-4-yl-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone has a molecular weight of 520.58 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methanone is sourced from PubChem (CID 58791396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).