2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide

C22H27N3O2S — CID 112792849

IUPAC2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide
SMILESCN(C)CC(C)(C)CNC(=O)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C22H27N3O2S/c1-22(2,15-25(3)4)14-23-20(26)17-10-6-5-9-16(17)13-28-21-24-18-11-7-8-12-19(18)27-21/h5-12H,13-15H2,1-4H3,(H,23,26)
InChIKeyLIYBDAKPQXSJBN-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.44
Rot. Bonds8

About 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide (PubChem CID 112792849) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide
PubChem CID112792849
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide
SMILESCN(C)CC(C)(C)CNC(=O)c1ccccc1CSc1nc2ccccc2o1
InChIInChI=1S/C22H27N3O2S/c1-22(2,15-25(3)4)14-23-20(26)17-10-6-5-9-16(17)13-28-21-24-18-11-7-8-12-19(18)27-21/h5-12H,13-15H2,1-4H3,(H,23,26)
InChIKeyLIYBDAKPQXSJBN-UHFFFAOYSA-N
XLogP4.44
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-ethyl-N-methylbenzamide
CID 134005631
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 7999021
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
CID 78776162
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide
CID 86952826
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(1-methylpyrazol-4-yl)benzamide
CID 32608793
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2,5-dimethylphenyl)benzamide
CID 26909354
N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide
CID 39968086
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 26736306
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide
CID 35074247
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2,4-difluorophenyl)benzamide
CID 36761186
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N,N-dimethylbenzamide
CID 78761799

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide (CID 112792849) is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide is CN(C)CC(C)(C)CNC(=O)c1ccccc1CSc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide?
The InChIKey is LIYBDAKPQXSJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-22(2,15-25(3)4)14-23-20(26)17-10-6-5-9-16(17)13-28-21-24-18-11-7-8-12-19(18)27-21/h5-12H,13-15H2,1-4H3,(H,23,26).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide?
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide has a molecular weight of 397.54 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 112792849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).