2-[N-[(4-chlorophenyl)methyl]-4-cyanoanilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide

C21H19ClN4O4S — CID 129235786

IUPAC2-[N-[(4-chlorophenyl)methyl]-4-cyanoanilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
SMILESCCc1oc(N(Cc2ccc(Cl)cc2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C21H19ClN4O4S/c1-3-18-19(20(27)25-31(2,28)29)24-21(30-18)26(13-15-4-8-16(22)9-5-15)17-10-6-14(12-23)7-11-17/h4-11H,3,13H2,1-2H3,(H,25,27)
InChIKeyDTABWBXIZVVFDT-UHFFFAOYSA-N
MW458.93 g/mol
LogP3.79
Rot. Bonds7

About 2-[N-[(4-chlorophenyl)methyl]-4-cyanoanilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide

2-[N-[(4-chlorophenyl)methyl]-4-cyanoanilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide (PubChem CID 129235786) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is 2-[N-[(4-chlorophenyl)methyl]-4-cyanoanilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[N-[(4-chlorophenyl)methyl]-4-cyanoanilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
PubChem CID129235786
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC Name2-[N-[(4-chlorophenyl)methyl]-4-cyanoanilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
SMILESCCc1oc(N(Cc2ccc(Cl)cc2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C21H19ClN4O4S/c1-3-18-19(20(27)25-31(2,28)29)24-21(30-18)26(13-15-4-8-16(22)9-5-15)17-10-6-14(12-23)7-11-17/h4-11H,3,13H2,1-2H3,(H,25,27)
InChIKeyDTABWBXIZVVFDT-UHFFFAOYSA-N
XLogP3.79
TPSA116.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
CID 129235768
2-[4-cyano-N-[(4-cyanophenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235876
5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235667
2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236049
5-chloro-2-[N-[(3-chlorophenyl)methyl]-4-cyanoanilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235672
2-[2-(4-chlorophenyl)ethyl-[(4-cyanophenyl)methyl]amino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235523
2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 129235563
2-[4-cyano-N-[(4,4-difluorocyclohexyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
CID 129235950
2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235503
2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide
CID 155028100
5-chloro-2-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235681
2-[4-cyano-N-(furan-2-ylmethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235481

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(4-chlorophenyl)methyl]-4-cyanoanilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[N-[(4-chlorophenyl)methyl]-4-cyanoanilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide (CID 129235786) is 2-[N-[(4-chlorophenyl)methyl]-4-cyanoanilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[N-[(4-chlorophenyl)methyl]-4-cyanoanilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[N-[(4-chlorophenyl)methyl]-4-cyanoanilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide is CCc1oc(N(Cc2ccc(Cl)cc2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-[N-[(4-chlorophenyl)methyl]-4-cyanoanilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide?
The InChIKey is DTABWBXIZVVFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c1-3-18-19(20(27)25-31(2,28)29)24-21(30-18)26(13-15-4-8-16(22)9-5-15)17-10-6-14(12-23)7-11-17/h4-11H,3,13H2,1-2H3,(H,25,27).
What are the key properties of 2-[N-[(4-chlorophenyl)methyl]-4-cyanoanilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide?
2-[N-[(4-chlorophenyl)methyl]-4-cyanoanilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide has a molecular weight of 458.93 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(4-chlorophenyl)methyl]-4-cyanoanilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 129235786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).