N-[2-amino-5-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-cyano-2-methylpropanamide

C19H21N3O2S — CID 143602922

IUPACN-[2-amino-5-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-cyano-2-methylpropanamide
SMILESCOc1ccc(CSc2ccc(N)c(NC(=O)C(C)(C)C#N)c2)cc1
InChIInChI=1S/C19H21N3O2S/c1-19(2,12-20)18(23)22-17-10-15(8-9-16(17)21)25-11-13-4-6-14(24-3)7-5-13/h4-10H,11,21H2,1-3H3,(H,22,23)
InChIKeyJNZUWRJAGQJSPL-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.06
Rot. Bonds6

About N-[2-amino-5-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-cyano-2-methylpropanamide

N-[2-amino-5-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-cyano-2-methylpropanamide (PubChem CID 143602922) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[2-amino-5-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-cyano-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-amino-5-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-cyano-2-methylpropanamide
PubChem CID143602922
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC NameN-[2-amino-5-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-cyano-2-methylpropanamide
SMILESCOc1ccc(CSc2ccc(N)c(NC(=O)C(C)(C)C#N)c2)cc1
InChIInChI=1S/C19H21N3O2S/c1-19(2,12-20)18(23)22-17-10-15(8-9-16(17)21)25-11-13-4-6-14(24-3)7-5-13/h4-10H,11,21H2,1-3H3,(H,22,23)
InChIKeyJNZUWRJAGQJSPL-UHFFFAOYSA-N
XLogP4.06
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[5-[(4-methoxyphenyl)methylsulfanyl]-2-(oxan-4-ylmethylamino)phenyl]-2-methylpropanamide
CID 58010458
N-[2-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide
CID 18333612
N-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide
CID 20712298
2-cyano-N-(5-ethyl-2-methoxyphenyl)-2-methylpropanamide
CID 115174937
[4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]-methylideneoxidanium
CID 91412865
5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline
CID 58010335
N-(2-amino-5-methoxyphenyl)-2-tert-butylsulfanylacetamide
CID 63257845
2-cyano-N-(2-methoxyphenyl)-2-methylpropanamide
CID 60778681
4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile
CID 104711379
2-chloro-N-[5-cyano-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide
CID 139836237
1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one
CID 82164974
1-(2-amino-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 113463029

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-cyano-2-methylpropanamide?
The IUPAC name of N-[2-amino-5-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-cyano-2-methylpropanamide (CID 143602922) is N-[2-amino-5-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-cyano-2-methylpropanamide.
What is the SMILES notation for N-[2-amino-5-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-cyano-2-methylpropanamide?
The canonical SMILES for N-[2-amino-5-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-cyano-2-methylpropanamide is COc1ccc(CSc2ccc(N)c(NC(=O)C(C)(C)C#N)c2)cc1.
What is the InChIKey of N-[2-amino-5-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-cyano-2-methylpropanamide?
The InChIKey is JNZUWRJAGQJSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-19(2,12-20)18(23)22-17-10-15(8-9-16(17)21)25-11-13-4-6-14(24-3)7-5-13/h4-10H,11,21H2,1-3H3,(H,22,23).
What are the key properties of N-[2-amino-5-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-cyano-2-methylpropanamide?
N-[2-amino-5-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-cyano-2-methylpropanamide has a molecular weight of 355.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-cyano-2-methylpropanamide is sourced from PubChem (CID 143602922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).