2-[4-cyano-N-[(4,4-difluorocyclohexyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide

C20H22F2N4O4S — CID 129235950

IUPAC2-[4-cyano-N-[(4,4-difluorocyclohexyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
SMILESCc1oc(N(CC2CCC(F)(F)CC2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C20H22F2N4O4S/c1-13-17(18(27)25-31(2,28)29)24-19(30-13)26(16-5-3-14(11-23)4-6-16)12-15-7-9-20(21,22)10-8-15/h3-6,15H,7-10,12H2,1-2H3,(H,25,27)
InChIKeyHCMPIURMXCITDH-UHFFFAOYSA-N
MW452.48 g/mol
LogP3.51
Rot. Bonds6

About 2-[4-cyano-N-[(4,4-difluorocyclohexyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide

2-[4-cyano-N-[(4,4-difluorocyclohexyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide (PubChem CID 129235950) has the molecular formula C20H22F2N4O4S and a molecular weight of 452.48 g/mol. Its IUPAC name is 2-[4-cyano-N-[(4,4-difluorocyclohexyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-cyano-N-[(4,4-difluorocyclohexyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
PubChem CID129235950
Molecular FormulaC20H22F2N4O4S
Molecular Weight452.48 g/mol
Exact Mass452.13
IUPAC Name2-[4-cyano-N-[(4,4-difluorocyclohexyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
SMILESCc1oc(N(CC2CCC(F)(F)CC2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C20H22F2N4O4S/c1-13-17(18(27)25-31(2,28)29)24-19(30-13)26(16-5-3-14(11-23)4-6-16)12-15-7-9-20(21,22)10-8-15/h3-6,15H,7-10,12H2,1-2H3,(H,25,27)
InChIKeyHCMPIURMXCITDH-UHFFFAOYSA-N
XLogP3.51
TPSA116.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[N-[(4-chlorophenyl)methyl]-4-cyanoanilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
CID 129235786
2-[4-cyano-N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236341
2-(N-benzyl-4-cyanoanilino)-5-methyl-N-methylsulfanyl-1,3-oxazole-4-carboxamide
CID 155028100
2-[4-cyano-N-[(4-cyanophenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235876
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
CID 129235768
2-[4-cyano-N-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235781
2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235840
2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236049
2-[4-cyano-N-[2-(1-methylpyrrolidin-2-yl)ethyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235771
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)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 129235563
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-[4-cyano-N-[(4,4-difluorocyclohexyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[4-cyano-N-[(4,4-difluorocyclohexyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide (CID 129235950) is 2-[4-cyano-N-[(4,4-difluorocyclohexyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[4-cyano-N-[(4,4-difluorocyclohexyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[4-cyano-N-[(4,4-difluorocyclohexyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide is Cc1oc(N(CC2CCC(F)(F)CC2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-[4-cyano-N-[(4,4-difluorocyclohexyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide?
The InChIKey is HCMPIURMXCITDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O4S/c1-13-17(18(27)25-31(2,28)29)24-19(30-13)26(16-5-3-14(11-23)4-6-16)12-15-7-9-20(21,22)10-8-15/h3-6,15H,7-10,12H2,1-2H3,(H,25,27).
What are the key properties of 2-[4-cyano-N-[(4,4-difluorocyclohexyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide?
2-[4-cyano-N-[(4,4-difluorocyclohexyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-[(4,4-difluorocyclohexyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 129235950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).