N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide

C20H21N3O2S — CID 55760326

IUPACN-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)CSCc2ccc(C#N)cc2)c1
InChIInChI=1S/C20H21N3O2S/c1-14(2)20(25)23-18-5-3-4-17(10-18)22-19(24)13-26-12-16-8-6-15(11-21)7-9-16/h3-10,14H,12-13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyIXRAPQZSSPSZFN-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.02
Rot. Bonds7

About N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide

N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide (PubChem CID 55760326) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
PubChem CID55760326
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)CSCc2ccc(C#N)cc2)c1
InChIInChI=1S/C20H21N3O2S/c1-14(2)20(25)23-18-5-3-4-17(10-18)22-19(24)13-26-12-16-8-6-15(11-21)7-9-16/h3-10,14H,12-13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyIXRAPQZSSPSZFN-UHFFFAOYSA-N
XLogP4.02
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyanophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide
CID 110007041
3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540597
N-(3-cyanophenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967300
2-[(4-cyanophenyl)methylsulfanyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]acetamide
CID 55908733
2-[(2-chlorophenyl)methylsulfanyl]-N-(3-cyanophenyl)acetamide
CID 9269727
methyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 40679915
2-[(4-cyanophenyl)methylsulfanyl]-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide
CID 146084163
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773310
N-(4-chloro-3-nitrophenyl)-2-[(4-cyanophenyl)methylsulfanyl]acetamide
CID 84554806
N-[4-[(2S)-butan-2-yl]phenyl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8929103
2-(4-cyanophenyl)-N-(3-hydroxyphenyl)acetamide
CID 103827428
2-[(4-fluorophenyl)methylsulfanyl]-N-(3-propan-2-yloxyphenyl)acetamide
CID 38019493

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide (CID 55760326) is N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(NC(=O)CSCc2ccc(C#N)cc2)c1.
What is the InChIKey of N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide?
The InChIKey is IXRAPQZSSPSZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-14(2)20(25)23-18-5-3-4-17(10-18)22-19(24)13-26-12-16-8-6-15(11-21)7-9-16/h3-10,14H,12-13H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide?
N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide has a molecular weight of 367.47 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 55760326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).