3-[3-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-1,2-benzoxazol-6-amine

C22H21F3N2OS — CID 140564599

IUPAC3-[3-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-1,2-benzoxazol-6-amine
SMILESCC(C)c1c(CCCc2noc3cc(N)ccc23)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H21F3N2OS/c1-12(2)21-16-8-6-13(22(23,24)25)10-20(16)29-19(21)5-3-4-17-15-9-7-14(26)11-18(15)28-27-17/h6-12H,3-5,26H2,1-2H3
InChIKeyYFGRTNOWVIIFEL-UHFFFAOYSA-N
MW418.48 g/mol
LogP6.94
Rot. Bonds5

About 3-[3-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-1,2-benzoxazol-6-amine

3-[3-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-1,2-benzoxazol-6-amine (PubChem CID 140564599) has the molecular formula C22H21F3N2OS and a molecular weight of 418.48 g/mol. Its IUPAC name is 3-[3-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-[3-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-1,2-benzoxazol-6-amine
PubChem CID140564599
Molecular FormulaC22H21F3N2OS
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name3-[3-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-1,2-benzoxazol-6-amine
SMILESCC(C)c1c(CCCc2noc3cc(N)ccc23)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H21F3N2OS/c1-12(2)21-16-8-6-13(22(23,24)25)10-20(16)29-19(21)5-3-4-17-15-9-7-14(26)11-18(15)28-27-17/h6-12H,3-5,26H2,1-2H3
InChIKeyYFGRTNOWVIIFEL-UHFFFAOYSA-N
XLogP6.94
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-1,2-benzoxazol-6-amine?
The IUPAC name of 3-[3-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-1,2-benzoxazol-6-amine (CID 140564599) is 3-[3-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-[3-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-[3-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-1,2-benzoxazol-6-amine is CC(C)c1c(CCCc2noc3cc(N)ccc23)sc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 3-[3-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-1,2-benzoxazol-6-amine?
The InChIKey is YFGRTNOWVIIFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2OS/c1-12(2)21-16-8-6-13(22(23,24)25)10-20(16)29-19(21)5-3-4-17-15-9-7-14(26)11-18(15)28-27-17/h6-12H,3-5,26H2,1-2H3.
What are the key properties of 3-[3-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-1,2-benzoxazol-6-amine?
3-[3-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-1,2-benzoxazol-6-amine has a molecular weight of 418.48 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-1,2-benzoxazol-6-amine is sourced from PubChem (CID 140564599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).