(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H20ClN3O4S — CID 1251909

IUPAC(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCc1c(C)sc(NC(=O)[C@H]2CC(c3cc(Cl)c(OC)cc3OC)=NO2)c1C#N
InChIInChI=1S/C20H20ClN3O4S/c1-5-11-10(2)29-20(13(11)9-22)23-19(25)18-7-15(24-28-18)12-6-14(21)17(27-4)8-16(12)26-3/h6,8,18H,5,7H2,1-4H3,(H,23,25)/t18-/m1/s1
InChIKeyQZOQMCVAISGRPI-GOSISDBHSA-N
MW433.92 g/mol
LogP4.29
Rot. Bonds6

About (5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 1251909) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is (5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID1251909
Molecular FormulaC20H20ClN3O4S
Molecular Weight433.92 g/mol
Exact Mass433.09
IUPAC Name(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCc1c(C)sc(NC(=O)[C@H]2CC(c3cc(Cl)c(OC)cc3OC)=NO2)c1C#N
InChIInChI=1S/C20H20ClN3O4S/c1-5-11-10(2)29-20(13(11)9-22)23-19(25)18-7-15(24-28-18)12-6-14(21)17(27-4)8-16(12)26-3/h6,8,18H,5,7H2,1-4H3,(H,23,25)/t18-/m1/s1
InChIKeyQZOQMCVAISGRPI-GOSISDBHSA-N
XLogP4.29
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2973618
(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1249890
(5S)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7373745
[(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7373904
3-(5-chloro-2,4-dimethoxyphenyl)-5-ethyl-4,5-dihydro-1,2-oxazole
CID 144746972
4-chloro-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)benzamide
CID 3294417
(3S)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 95243359
(E)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220609
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1220608
N-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493636
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-5-propyl-1,2-oxazole-3-carboxamide
CID 5309667
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17174170

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 1251909) is (5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CCc1c(C)sc(NC(=O)[C@H]2CC(c3cc(Cl)c(OC)cc3OC)=NO2)c1C#N.
What is the InChIKey of (5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is QZOQMCVAISGRPI-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20ClN3O4S/c1-5-11-10(2)29-20(13(11)9-22)23-19(25)18-7-15(24-28-18)12-6-14(21)17(27-4)8-16(12)26-3/h6,8,18H,5,7H2,1-4H3,(H,23,25)/t18-/m1/s1.
What are the key properties of (5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 433.92 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 1251909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).