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

C22H30N2O2S — CID 92662552

IUPACN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCc1cccc(-c2nc(CSCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)c(C)o2)c1
InChIInChI=1S/C22H30N2O2S/c1-14-7-5-9-18(11-14)22-24-20(17(4)26-22)12-27-13-21(25)23-19-10-6-8-15(2)16(19)3/h5,7,9,11,15-16,19H,6,8,10,12-13H2,1-4H3,(H,23,25)/t15-,16+,19+/m0/s1
InChIKeyQLJORFUYOPNBPH-FRQCXROJSA-N
MW386.56 g/mol
LogP5.13
Rot. Bonds6

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

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide (PubChem CID 92662552) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
PubChem CID92662552
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCc1cccc(-c2nc(CSCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)c(C)o2)c1
InChIInChI=1S/C22H30N2O2S/c1-14-7-5-9-18(11-14)22-24-20(17(4)26-22)12-27-13-21(25)23-19-10-6-8-15(2)16(19)3/h5,7,9,11,15-16,19H,6,8,10,12-13H2,1-4H3,(H,23,25)/t15-,16+,19+/m0/s1
InChIKeyQLJORFUYOPNBPH-FRQCXROJSA-N
XLogP5.13
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 124771825
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 99844149
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11913234
N-butan-2-yl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860291
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6599965
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 92662738
2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 6619445
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
(2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 11917177
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11911457
2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4247472

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide (CID 92662552) is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide.
What is the SMILES notation for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The canonical SMILES for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide is Cc1cccc(-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,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The InChIKey is QLJORFUYOPNBPH-FRQCXROJSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-14-7-5-9-18(11-14)22-24-20(17(4)26-22)12-27-13-21(25)23-19-10-6-8-15(2)16(19)3/h5,7,9,11,15-16,19H,6,8,10,12-13H2,1-4H3,(H,23,25)/t15-,16+,19+/m0/s1.
What are the key properties of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide has a molecular weight of 386.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 92662552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).