2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde

C19H20F3N3O3S — CID 58688758

IUPAC2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde
SMILESCCCc1c(OCCCN(C)c2ncc(C=O)s2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C19H20F3N3O3S/c1-3-5-13-15(7-6-14-16(13)28-24-17(14)19(20,21)22)27-9-4-8-25(2)18-23-10-12(11-26)29-18/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyWJPZEHGFROVGFQ-UHFFFAOYSA-N
MW427.45 g/mol
LogP4.97
Rot. Bonds9

About 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde

2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 58688758) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde
PubChem CID58688758
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC Name2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde
SMILESCCCc1c(OCCCN(C)c2ncc(C=O)s2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C19H20F3N3O3S/c1-3-5-13-15(7-6-14-16(13)28-24-17(14)19(20,21)22)27-9-4-8-25(2)18-23-10-12(11-26)29-18/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyWJPZEHGFROVGFQ-UHFFFAOYSA-N
XLogP4.97
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde (CID 58688758) is 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde is CCCc1c(OCCCN(C)c2ncc(C=O)s2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is WJPZEHGFROVGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c1-3-5-13-15(7-6-14-16(13)28-24-17(14)19(20,21)22)27-9-4-8-25(2)18-23-10-12(11-26)29-18/h6-7,10-11H,3-5,8-9H2,1-2H3.
What are the key properties of 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde?
2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 427.45 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 58688758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).