N-cycloheptyl-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide

C21H28N2O2S2 — CID 20860191

IUPACN-cycloheptyl-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCSc1ccc(-c2nc(CSCC(=O)NC3CCCCCC3)c(C)o2)cc1
InChIInChI=1S/C21H28N2O2S2/c1-15-19(23-21(25-15)16-9-11-18(26-2)12-10-16)13-27-14-20(24)22-17-7-5-3-4-6-8-17/h9-12,17H,3-8,13-14H2,1-2H3,(H,22,24)
InChIKeyWKJZFSCODMVAPP-UHFFFAOYSA-N
MW404.60 g/mol
LogP5.44
Rot. Bonds7

About N-cycloheptyl-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide

N-cycloheptyl-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide (PubChem CID 20860191) has the molecular formula C21H28N2O2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is N-cycloheptyl-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
PubChem CID20860191
Molecular FormulaC21H28N2O2S2
Molecular Weight404.60 g/mol
Exact Mass404.16
IUPAC NameN-cycloheptyl-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCSc1ccc(-c2nc(CSCC(=O)NC3CCCCCC3)c(C)o2)cc1
InChIInChI=1S/C21H28N2O2S2/c1-15-19(23-21(25-15)16-9-11-18(26-2)12-10-16)13-27-14-20(24)22-17-7-5-3-4-6-8-17/h9-12,17H,3-8,13-14H2,1-2H3,(H,22,24)
InChIKeyWKJZFSCODMVAPP-UHFFFAOYSA-N
XLogP5.44
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cycloheptyl-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860232
N-cyclopropyl-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 4174238
N-cyclopentyl-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860266
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone
CID 4250825
2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 20860212
N-cycloheptyl-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 20860697
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 92662552
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4174239
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 6619419
N-[2-(cyclohexylamino)-2-oxoethyl]-2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]acetamide
CID 110625253
N-methyl-2-[1-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]acetamide
CID 56861117
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 124771825

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The IUPAC name of N-cycloheptyl-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide (CID 20860191) is N-cycloheptyl-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide.
What is the SMILES notation for N-cycloheptyl-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The canonical SMILES for N-cycloheptyl-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide is CSc1ccc(-c2nc(CSCC(=O)NC3CCCCCC3)c(C)o2)cc1.
What is the InChIKey of N-cycloheptyl-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The InChIKey is WKJZFSCODMVAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S2/c1-15-19(23-21(25-15)16-9-11-18(26-2)12-10-16)13-27-14-20(24)22-17-7-5-3-4-6-8-17/h9-12,17H,3-8,13-14H2,1-2H3,(H,22,24).
What are the key properties of N-cycloheptyl-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
N-cycloheptyl-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide has a molecular weight of 404.60 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 20860191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).