2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide

C20H18N4O2S — CID 155028100

IUPAC2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide
SMILESCSNC(=O)c1nc(N(Cc2ccccc2)c2ccc(C#N)cc2)oc1C
InChIInChI=1S/C20H18N4O2S/c1-14-18(19(25)23-27-2)22-20(26-14)24(13-16-6-4-3-5-7-16)17-10-8-15(12-21)9-11-17/h3-11H,13H2,1-2H3,(H,23,25)
InChIKeyIYHFYJCWMGXSTF-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.20
Rot. Bonds6

About 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide

2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide (PubChem CID 155028100) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide
PubChem CID155028100
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide
SMILESCSNC(=O)c1nc(N(Cc2ccccc2)c2ccc(C#N)cc2)oc1C
InChIInChI=1S/C20H18N4O2S/c1-14-18(19(25)23-27-2)22-20(26-14)24(13-16-6-4-3-5-7-16)17-10-8-15(12-21)9-11-17/h3-11H,13H2,1-2H3,(H,23,25)
InChIKeyIYHFYJCWMGXSTF-UHFFFAOYSA-N
XLogP4.20
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(N-benzyl-4-cyanoanilino)-N-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 155027928
2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326691
4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]benzonitrile
CID 150089976
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027698
2-[4-cyano-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326567
2-[N-benzyl-4-(difluoromethoxy)anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027694
2-[N-[(4-chlorophenyl)methyl]-4-cyanoanilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
CID 129235786
2-[4-cyano-N-[(4,4-difluorocyclohexyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
CID 129235950
2-[4-cyano-N-[2-(2-fluorophenyl)ethyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027834
2-[4-cyano-N-[(2,3,5-trifluorophenyl)methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326794
2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide
CID 129235929
2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 129235563

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide (CID 155028100) is 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide is CSNC(=O)c1nc(N(Cc2ccccc2)c2ccc(C#N)cc2)oc1C.
What is the InChIKey of 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide?
The InChIKey is IYHFYJCWMGXSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-14-18(19(25)23-27-2)22-20(26-14)24(13-16-6-4-3-5-7-16)17-10-8-15(12-21)9-11-17/h3-11H,13H2,1-2H3,(H,23,25).
What are the key properties of 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide?
2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide has a molecular weight of 378.46 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 155028100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).