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

C22H21F3N2OS — CID 66883535

IUPACN-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-amine
SMILESCNc1ccc2c(CCc3sc4cc(C(F)(F)F)ccc4c3C(C)C)noc2c1
InChIInChI=1S/C22H21F3N2OS/c1-12(2)21-16-6-4-13(22(23,24)25)10-20(16)29-19(21)9-8-17-15-7-5-14(26-3)11-18(15)28-27-17/h4-7,10-12,26H,8-9H2,1-3H3
InChIKeyLUPBETJDNFJAJN-UHFFFAOYSA-N
MW418.48 g/mol
LogP7.01
Rot. Bonds5

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

N-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-amine (PubChem CID 66883535) has the molecular formula C22H21F3N2OS and a molecular weight of 418.48 g/mol. Its IUPAC name is N-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-amine.

Molecular Properties

Compound NameN-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-amine
PubChem CID66883535
Molecular FormulaC22H21F3N2OS
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC NameN-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-amine
SMILESCNc1ccc2c(CCc3sc4cc(C(F)(F)F)ccc4c3C(C)C)noc2c1
InChIInChI=1S/C22H21F3N2OS/c1-12(2)21-16-6-4-13(22(23,24)25)10-20(16)29-19(21)9-8-17-15-7-5-14(26-3)11-18(15)28-27-17/h4-7,10-12,26H,8-9H2,1-3H3
InChIKeyLUPBETJDNFJAJN-UHFFFAOYSA-N
XLogP7.01
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-amine?
The IUPAC name of N-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-amine (CID 66883535) is N-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-amine.
What is the SMILES notation for N-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-amine?
The canonical SMILES for N-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-amine is CNc1ccc2c(CCc3sc4cc(C(F)(F)F)ccc4c3C(C)C)noc2c1.
What is the InChIKey of N-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-amine?
The InChIKey is LUPBETJDNFJAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2OS/c1-12(2)21-16-6-4-13(22(23,24)25)10-20(16)29-19(21)9-8-17-15-7-5-14(26-3)11-18(15)28-27-17/h4-7,10-12,26H,8-9H2,1-3H3.
What are the key properties of N-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-amine?
N-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-amine has a molecular weight of 418.48 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-amine is sourced from PubChem (CID 66883535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).