4-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanyl-N,N-dimethylnaphthalen-1-amine

C20H16F2N2OS — CID 11440128

IUPAC4-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanyl-N,N-dimethylnaphthalen-1-amine
SMILESCN(C)c1ccc(SC(F)(F)c2nc3ccccc3o2)c2ccccc12
InChIInChI=1S/C20H16F2N2OS/c1-24(2)16-11-12-18(14-8-4-3-7-13(14)16)26-20(21,22)19-23-15-9-5-6-10-17(15)25-19/h3-12H,1-2H3
InChIKeyODESAJHOCYYBBZ-UHFFFAOYSA-N
MW370.42 g/mol
LogP5.89
Rot. Bonds4

About 4-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanyl-N,N-dimethylnaphthalen-1-amine

4-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanyl-N,N-dimethylnaphthalen-1-amine (PubChem CID 11440128) has the molecular formula C20H16F2N2OS and a molecular weight of 370.42 g/mol. Its IUPAC name is 4-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanyl-N,N-dimethylnaphthalen-1-amine.

Molecular Properties

Compound Name4-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanyl-N,N-dimethylnaphthalen-1-amine
PubChem CID11440128
Molecular FormulaC20H16F2N2OS
Molecular Weight370.42 g/mol
Exact Mass370.10
IUPAC Name4-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanyl-N,N-dimethylnaphthalen-1-amine
SMILESCN(C)c1ccc(SC(F)(F)c2nc3ccccc3o2)c2ccccc12
InChIInChI=1S/C20H16F2N2OS/c1-24(2)16-11-12-18(14-8-4-3-7-13(14)16)26-20(21,22)19-23-15-9-5-6-10-17(15)25-19/h3-12H,1-2H3
InChIKeyODESAJHOCYYBBZ-UHFFFAOYSA-N
XLogP5.89
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.42
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(Naphthalene-2-sulfonyl)-ethyl]-benzooxazole
CID 773549
Benzoxazole, 5-methyl-2-[(phenylthio)methyl]-
CID 10106413
Naftoxate
CID 164524
2-[2-(4-Methylsulfanylphenyl)phenyl]-1,3-benzoxazole
CID 90680940
Cambridge id 5989757
CID 773540
2-[(1-Benzylindol-3-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole
CID 15535640
2-[(E)-2-(10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole
CID 102131298
3-[2-Methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]propanoic acid
CID 10004966
2-[3-[[2-[4-(Trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]acetic acid
CID 10026414
3-[2-Methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenyl]propanoic acid
CID 10028897
3-[2-Methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenyl]propanoic acid
CID 10322536
2-Naphthalenamine, 6-(5-fluoro-2-benzoxazolyl)-N,N-dimethyl-
CID 10402884

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanyl-N,N-dimethylnaphthalen-1-amine?
The IUPAC name of 4-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanyl-N,N-dimethylnaphthalen-1-amine (CID 11440128) is 4-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanyl-N,N-dimethylnaphthalen-1-amine.
What is the SMILES notation for 4-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanyl-N,N-dimethylnaphthalen-1-amine?
The canonical SMILES for 4-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanyl-N,N-dimethylnaphthalen-1-amine is CN(C)c1ccc(SC(F)(F)c2nc3ccccc3o2)c2ccccc12.
What is the InChIKey of 4-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanyl-N,N-dimethylnaphthalen-1-amine?
The InChIKey is ODESAJHOCYYBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2OS/c1-24(2)16-11-12-18(14-8-4-3-7-13(14)16)26-20(21,22)19-23-15-9-5-6-10-17(15)25-19/h3-12H,1-2H3.
What are the key properties of 4-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanyl-N,N-dimethylnaphthalen-1-amine?
4-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanyl-N,N-dimethylnaphthalen-1-amine has a molecular weight of 370.42 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanyl-N,N-dimethylnaphthalen-1-amine is sourced from PubChem (CID 11440128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).