N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide

C24H20N2O4S — CID 35074247

IUPACN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide
SMILESC[C@@H](NC(=O)c1ccccc1CSc1nc2ccccc2o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H20N2O4S/c1-15(16-10-11-21-22(12-16)29-14-28-21)25-23(27)18-7-3-2-6-17(18)13-31-24-26-19-8-4-5-9-20(19)30-24/h2-12,15H,13-14H2,1H3,(H,25,27)/t15-/m1/s1
InChIKeyOGGAQQHOIPGHLV-OAHLLOKOSA-N
MW432.50 g/mol
LogP5.34
Rot. Bonds6

About N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide

N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide (PubChem CID 35074247) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide
PubChem CID35074247
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide
SMILESC[C@@H](NC(=O)c1ccccc1CSc1nc2ccccc2o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H20N2O4S/c1-15(16-10-11-21-22(12-16)29-14-28-21)25-23(27)18-7-3-2-6-17(18)13-31-24-26-19-8-4-5-9-20(19)30-24/h2-12,15H,13-14H2,1H3,(H,25,27)/t15-/m1/s1
InChIKeyOGGAQQHOIPGHLV-OAHLLOKOSA-N
XLogP5.34
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide with MolForge

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyethyl)benzamide
CID 7999021
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide
CID 18143517
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-methoxy-N-methylbenzamide
CID 78776162
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2,5-dimethylphenyl)benzamide
CID 26909354
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(N-methylanilino)benzamide
CID 71894359
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836119
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide
CID 112792849
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoate
CID 7805149
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[(E)-pent-3-enyl]benzamide
CID 86952826
N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18143474
N'-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-methylpyrrole-2-carbohydrazide
CID 39968086

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide (CID 35074247) is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide is C[C@@H](NC(=O)c1ccccc1CSc1nc2ccccc2o1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide?
The InChIKey is OGGAQQHOIPGHLV-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-15(16-10-11-21-22(12-16)29-14-28-21)25-23(27)18-7-3-2-6-17(18)13-31-24-26-19-8-4-5-9-20(19)30-24/h2-12,15H,13-14H2,1H3,(H,25,27)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide?
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide has a molecular weight of 432.50 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 35074247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).