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

C22H30N2O3S — CID 99844149

IUPACN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCc1cccc(-c2nc(C[S@](=O)CC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c(C)o2)c1
InChIInChI=1S/C22H30N2O3S/c1-14-7-5-9-18(11-14)22-24-20(17(4)27-22)12-28(26)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-,28+/m1/s1
InChIKeyCAYQJFAJADNEHO-FEEDSDBISA-N
MW402.56 g/mol
LogP4.15
Rot. Bonds6

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

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide (PubChem CID 99844149) 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-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
PubChem CID99844149
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCc1cccc(-c2nc(C[S@](=O)CC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c(C)o2)c1
InChIInChI=1S/C22H30N2O3S/c1-14-7-5-9-18(11-14)22-24-20(17(4)27-22)12-28(26)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-,28+/m1/s1
InChIKeyCAYQJFAJADNEHO-FEEDSDBISA-N
XLogP4.15
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
N-cyclopentyl-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 5307640
2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone
CID 20860407
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11913234
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 124771825
2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide
CID 20860412
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 92662738
N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 20860574
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cyclopropylacetamide
CID 3644918
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[(R)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 95042276
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 95042277
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6599965

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide (CID 99844149) is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide.
What is the SMILES notation for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The canonical SMILES for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide is Cc1cccc(-c2nc(C[S@](=O)CC(=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-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The InChIKey is CAYQJFAJADNEHO-FEEDSDBISA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-14-7-5-9-18(11-14)22-24-20(17(4)27-22)12-28(26)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-,28+/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide has a molecular weight of 402.56 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(S)-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide is sourced from PubChem (CID 99844149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).