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

C19H20F3N3O4S — CID 11633623

IUPAC2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCCCc1c(OCCCN(C)c2ncc(C(=O)O)s2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C19H20F3N3O4S/c1-3-5-11-13(7-6-12-15(11)29-24-16(12)19(20,21)22)28-9-4-8-25(2)18-23-10-14(30-18)17(26)27/h6-7,10H,3-5,8-9H2,1-2H3,(H,26,27)
InChIKeyWXSLKRCSKPHKLU-UHFFFAOYSA-N
MW443.45 g/mol
LogP4.86
Rot. Bonds9

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

2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 11633623) has the molecular formula C19H20F3N3O4S and a molecular weight of 443.45 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-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID11633623
Molecular FormulaC19H20F3N3O4S
Molecular Weight443.45 g/mol
Exact Mass443.11
IUPAC Name2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCCCc1c(OCCCN(C)c2ncc(C(=O)O)s2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C19H20F3N3O4S/c1-3-5-11-13(7-6-12-15(11)29-24-16(12)19(20,21)22)28-9-4-8-25(2)18-23-10-14(30-18)17(26)27/h6-7,10H,3-5,8-9H2,1-2H3,(H,26,27)
InChIKeyWXSLKRCSKPHKLU-UHFFFAOYSA-N
XLogP4.86
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 54.86
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 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carboxylic acid (CID 11633623) is 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carboxylic acid.
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-carboxylic acid?
The canonical SMILES for 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carboxylic acid is CCCc1c(OCCCN(C)c2ncc(C(=O)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-carboxylic acid?
The InChIKey is WXSLKRCSKPHKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4S/c1-3-5-11-13(7-6-12-15(11)29-24-16(12)19(20,21)22)28-9-4-8-25(2)18-23-10-14(30-18)17(26)27/h6-7,10H,3-5,8-9H2,1-2H3,(H,26,27).
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-carboxylic acid?
2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 443.45 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 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-carboxylic acid is sourced from PubChem (CID 11633623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).