1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one

C21H24F3N3O3S — CID 58688799

IUPAC1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one
SMILESCCCc1c(OCCCN(C)c2nc(CC(C)=O)cs2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H24F3N3O3S/c1-4-6-15-17(8-7-16-18(15)30-26-19(16)21(22,23)24)29-10-5-9-27(3)20-25-14(12-31-20)11-13(2)28/h7-8,12H,4-6,9-11H2,1-3H3
InChIKeyRRVVZSXGBAWYDD-UHFFFAOYSA-N
MW455.50 g/mol
LogP5.29
Rot. Bonds10

About 1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one

1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one (PubChem CID 58688799) has the molecular formula C21H24F3N3O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is 1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one
PubChem CID58688799
Molecular FormulaC21H24F3N3O3S
Molecular Weight455.50 g/mol
Exact Mass455.15
IUPAC Name1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one
SMILESCCCc1c(OCCCN(C)c2nc(CC(C)=O)cs2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H24F3N3O3S/c1-4-6-15-17(8-7-16-18(15)30-26-19(16)21(22,23)24)29-10-5-9-27(3)20-25-14(12-31-20)11-13(2)28/h7-8,12H,4-6,9-11H2,1-3H3
InChIKeyRRVVZSXGBAWYDD-UHFFFAOYSA-N
XLogP5.29
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 55.29
H-Bond Donors ≤ 50
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 1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one?
The IUPAC name of 1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one (CID 58688799) is 1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one.
What is the SMILES notation for 1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one?
The canonical SMILES for 1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one is CCCc1c(OCCCN(C)c2nc(CC(C)=O)cs2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one?
The InChIKey is RRVVZSXGBAWYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3S/c1-4-6-15-17(8-7-16-18(15)30-26-19(16)21(22,23)24)29-10-5-9-27(3)20-25-14(12-31-20)11-13(2)28/h7-8,12H,4-6,9-11H2,1-3H3.
What are the key properties of 1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one?
1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one has a molecular weight of 455.50 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one is sourced from PubChem (CID 58688799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).