N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide

C22H30N2O3S — CID 124771825

IUPACN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCOc1cccc(-c2nc(CSCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c(C)o2)c1
InChIInChI=1S/C22H30N2O3S/c1-14-7-5-10-19(15(14)2)23-21(25)13-28-12-20-16(3)27-22(24-20)17-8-6-9-18(11-17)26-4/h6,8-9,11,14-15,19H,5,7,10,12-13H2,1-4H3,(H,23,25)/t14-,15-,19-/m1/s1
InChIKeyCKEKSWPZWUPPHY-SPYBWZPUSA-N
MW402.56 g/mol
LogP4.83
Rot. Bonds7

About N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide (PubChem CID 124771825) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
PubChem CID124771825
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCOc1cccc(-c2nc(CSCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c(C)o2)c1
InChIInChI=1S/C22H30N2O3S/c1-14-7-5-10-19(15(14)2)23-21(25)13-28-12-20-16(3)27-22(24-20)17-8-6-9-18(11-17)26-4/h6,8-9,11,14-15,19H,5,7,10,12-13H2,1-4H3,(H,23,25)/t14-,15-,19-/m1/s1
InChIKeyCKEKSWPZWUPPHY-SPYBWZPUSA-N
XLogP4.83
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 92662552
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 20860061
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 99844149
N-cyclopentyl-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 5307640
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11913234
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 92662738
1-(4-acetylpiperazin-1-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
CID 110355555
N-cyclopropyl-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 4174238
N-cycloheptyl-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860191
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]acetamide
CID 25380722
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
CID 110355653
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide
CID 11935118

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide (CID 124771825) is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide.
What is the SMILES notation for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The canonical SMILES for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide is COc1cccc(-c2nc(CSCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c(C)o2)c1.
What is the InChIKey of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The InChIKey is CKEKSWPZWUPPHY-SPYBWZPUSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-14-7-5-10-19(15(14)2)23-21(25)13-28-12-20-16(3)27-22(24-20)17-8-6-9-18(11-17)26-4/h6,8-9,11,14-15,19H,5,7,10,12-13H2,1-4H3,(H,23,25)/t14-,15-,19-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide has a molecular weight of 402.56 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 124771825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).