N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetamide

C20H20N4OS2 — CID 60593002

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetamide
SMILESCC(C)c1nc2ccc(NCC(=O)Nc3ccccc3SCC#N)cc2s1
InChIInChI=1S/C20H20N4OS2/c1-13(2)20-24-16-8-7-14(11-18(16)27-20)22-12-19(25)23-15-5-3-4-6-17(15)26-10-9-21/h3-8,11,13,22H,10,12H2,1-2H3,(H,23,25)
InChIKeyFHXMACWHNOIRCM-UHFFFAOYSA-N
MW396.54 g/mol
LogP5.09
Rot. Bonds7

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetamide (PubChem CID 60593002) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetamide
PubChem CID60593002
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetamide
SMILESCC(C)c1nc2ccc(NCC(=O)Nc3ccccc3SCC#N)cc2s1
InChIInChI=1S/C20H20N4OS2/c1-13(2)20-24-16-8-7-14(11-18(16)27-20)22-12-19(25)23-15-5-3-4-6-17(15)26-10-9-21/h3-8,11,13,22H,10,12H2,1-2H3,(H,23,25)
InChIKeyFHXMACWHNOIRCM-UHFFFAOYSA-N
XLogP5.09
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-3-[[2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetyl]amino]benzamide
CID 60593198
2-(2-bromoanilino)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 42069221
N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-fluoro-3-nitroanilino)acetamide
CID 26507948
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-phenylsulfanylanilino)acetamide
CID 42068568
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 9307543
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 30009006
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 9306403
N-[2-(cyanomethylsulfanyl)phenyl]-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 8633936
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9253770
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7491574
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377300

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetamide (CID 60593002) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetamide is CC(C)c1nc2ccc(NCC(=O)Nc3ccccc3SCC#N)cc2s1.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetamide?
The InChIKey is FHXMACWHNOIRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS2/c1-13(2)20-24-16-8-7-14(11-18(16)27-20)22-12-19(25)23-15-5-3-4-6-17(15)26-10-9-21/h3-8,11,13,22H,10,12H2,1-2H3,(H,23,25).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetamide has a molecular weight of 396.54 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]acetamide is sourced from PubChem (CID 60593002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).