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

C20H21F3N4O2S — CID 71176275

IUPAC2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetonitrile
SMILESCCCc1c(OCCCN(C)c2ncc(CC#N)s2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C20H21F3N4O2S/c1-3-5-14-16(7-6-15-17(14)29-26-18(15)20(21,22)23)28-11-4-10-27(2)19-25-12-13(30-19)8-9-24/h6-7,12H,3-5,8,10-11H2,1-2H3
InChIKeyZAYKXUWKZUIQMV-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.23
Rot. Bonds9

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

2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetonitrile (PubChem CID 71176275) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 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]acetonitrile.

Molecular Properties

Compound Name2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetonitrile
PubChem CID71176275
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetonitrile
SMILESCCCc1c(OCCCN(C)c2ncc(CC#N)s2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C20H21F3N4O2S/c1-3-5-14-16(7-6-15-17(14)29-26-18(15)20(21,22)23)28-11-4-10-27(2)19-25-12-13(30-19)8-9-24/h6-7,12H,3-5,8,10-11H2,1-2H3
InChIKeyZAYKXUWKZUIQMV-UHFFFAOYSA-N
XLogP5.23
TPSA75.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]acetonitrile?
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]acetonitrile (CID 71176275) is 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetonitrile.
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]acetonitrile?
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]acetonitrile is CCCc1c(OCCCN(C)c2ncc(CC#N)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]acetonitrile?
The InChIKey is ZAYKXUWKZUIQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-3-5-14-16(7-6-15-17(14)29-26-18(15)20(21,22)23)28-11-4-10-27(2)19-25-12-13(30-19)8-9-24/h6-7,12H,3-5,8,10-11H2,1-2H3.
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]acetonitrile?
2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 438.48 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 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]acetonitrile is sourced from PubChem (CID 71176275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).