2-[(4-cyanophenyl)methylsulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide

C25H24N2O2S — CID 8895673

IUPAC2-[(4-cyanophenyl)methylsulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide
SMILESCOc1ccc(C)cc1[C@@H](C)NC(=O)c1ccccc1SCc1ccc(C#N)cc1
InChIInChI=1S/C25H24N2O2S/c1-17-8-13-23(29-3)22(14-17)18(2)27-25(28)21-6-4-5-7-24(21)30-16-20-11-9-19(15-26)10-12-20/h4-14,18H,16H2,1-3H3,(H,27,28)/t18-/m1/s1
InChIKeyFDNGZAIOYKCAJI-GOSISDBHSA-N
MW416.55 g/mol
LogP5.66
Rot. Bonds7

About 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide

2-[(4-cyanophenyl)methylsulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide (PubChem CID 8895673) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide
PubChem CID8895673
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide
SMILESCOc1ccc(C)cc1[C@@H](C)NC(=O)c1ccccc1SCc1ccc(C#N)cc1
InChIInChI=1S/C25H24N2O2S/c1-17-8-13-23(29-3)22(14-17)18(2)27-25(28)21-6-4-5-7-24(21)30-16-20-11-9-19(15-26)10-12-20/h4-14,18H,16H2,1-3H3,(H,27,28)/t18-/m1/s1
InChIKeyFDNGZAIOYKCAJI-GOSISDBHSA-N
XLogP5.66
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 9262341
N-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylsulfanylbenzamide
CID 18200468
N-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112759044
2-chloro-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 26009266
2-ethylsulfonyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 51212488
2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide
CID 30878901
4-cyano-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 7719116
N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 78772625
N-[1-(2-methoxyphenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 43043831
N-(3-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112763239
N-[(4-chlorophenyl)methyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 26533303
2,4-dimethoxy-N-[1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 17467082

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide (CID 8895673) is 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide is COc1ccc(C)cc1[C@@H](C)NC(=O)c1ccccc1SCc1ccc(C#N)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide?
The InChIKey is FDNGZAIOYKCAJI-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-17-8-13-23(29-3)22(14-17)18(2)27-25(28)21-6-4-5-7-24(21)30-16-20-11-9-19(15-26)10-12-20/h4-14,18H,16H2,1-3H3,(H,27,28)/t18-/m1/s1.
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide?
2-[(4-cyanophenyl)methylsulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide has a molecular weight of 416.55 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 8895673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).