2-(2-benzylsulfanylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide

C21H23N3OS — CID 42921588

IUPAC2-(2-benzylsulfanylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide
SMILESCC(C#N)(NC(=O)CNc1ccccc1SCc1ccccc1)C1CC1
InChIInChI=1S/C21H23N3OS/c1-21(15-22,17-11-12-17)24-20(25)13-23-18-9-5-6-10-19(18)26-14-16-7-3-2-4-8-16/h2-10,17,23H,11-14H2,1H3,(H,24,25)
InChIKeyDFWAFPHOQQYALP-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.20
Rot. Bonds8

About 2-(2-benzylsulfanylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide

2-(2-benzylsulfanylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide (PubChem CID 42921588) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-(2-benzylsulfanylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide.

Molecular Properties

Compound Name2-(2-benzylsulfanylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide
PubChem CID42921588
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name2-(2-benzylsulfanylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide
SMILESCC(C#N)(NC(=O)CNc1ccccc1SCc1ccccc1)C1CC1
InChIInChI=1S/C21H23N3OS/c1-21(15-22,17-11-12-17)24-20(25)13-23-18-9-5-6-10-19(18)26-14-16-7-3-2-4-8-16/h2-10,17,23H,11-14H2,1H3,(H,24,25)
InChIKeyDFWAFPHOQQYALP-UHFFFAOYSA-N
XLogP4.20
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloroanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 37471767
2-(benzhydrylamino)-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
CID 7531377
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]acetamide
CID 94498516
2-(3-chloro-2-fluoroanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 47123731
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,3,4-trifluoroanilino)acetamide
CID 51862267
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,4-dimethylanilino)acetamide
CID 37473194
N-(1-cyano-1-cyclopropylethyl)-2-(2,5-dichloroanilino)acetamide
CID 43015950
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7750033
2-(2-acetyl-5-fluoroanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 86788068
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7449199
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654646
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 7654647

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide?
The IUPAC name of 2-(2-benzylsulfanylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide (CID 42921588) is 2-(2-benzylsulfanylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide.
What is the SMILES notation for 2-(2-benzylsulfanylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide?
The canonical SMILES for 2-(2-benzylsulfanylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide is CC(C#N)(NC(=O)CNc1ccccc1SCc1ccccc1)C1CC1.
What is the InChIKey of 2-(2-benzylsulfanylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide?
The InChIKey is DFWAFPHOQQYALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-21(15-22,17-11-12-17)24-20(25)13-23-18-9-5-6-10-19(18)26-14-16-7-3-2-4-8-16/h2-10,17,23H,11-14H2,1H3,(H,24,25).
What are the key properties of 2-(2-benzylsulfanylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide?
2-(2-benzylsulfanylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide has a molecular weight of 365.50 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanylanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide is sourced from PubChem (CID 42921588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).