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

C20H22F3N3O4S — CID 11525365

IUPAC2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetic acid
SMILESCCCc1c(OCCCN(C)c2ncc(CC(=O)O)s2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C20H22F3N3O4S/c1-3-5-13-15(7-6-14-17(13)30-25-18(14)20(21,22)23)29-9-4-8-26(2)19-24-11-12(31-19)10-16(27)28/h6-7,11H,3-5,8-10H2,1-2H3,(H,27,28)
InChIKeyOVJGYBFXJVQSHK-UHFFFAOYSA-N
MW457.47 g/mol
LogP4.79
Rot. Bonds10

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

2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetic acid (PubChem CID 11525365) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetic acid
PubChem CID11525365
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Name2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetic acid
SMILESCCCc1c(OCCCN(C)c2ncc(CC(=O)O)s2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C20H22F3N3O4S/c1-3-5-13-15(7-6-14-17(13)30-25-18(14)20(21,22)23)29-9-4-8-26(2)19-24-11-12(31-19)10-16(27)28/h6-7,11H,3-5,8-10H2,1-2H3,(H,27,28)
InChIKeyOVJGYBFXJVQSHK-UHFFFAOYSA-N
XLogP4.79
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.79
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-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetic acid (CID 11525365) is 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetic acid is CCCc1c(OCCCN(C)c2ncc(CC(=O)O)s2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is OVJGYBFXJVQSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c1-3-5-13-15(7-6-14-17(13)30-25-18(14)20(21,22)23)29-9-4-8-26(2)19-24-11-12(31-19)10-16(27)28/h6-7,11H,3-5,8-10H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetic acid?
2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 457.47 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 11525365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).