1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone

C19H23ClN2O2S — CID 122175305

IUPAC1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CSCC(=O)N1CCCCCC1
InChIInChI=1S/C19H23ClN2O2S/c1-14-17(21-19(24-14)15-6-8-16(20)9-7-15)12-25-13-18(23)22-10-4-2-3-5-11-22/h6-9H,2-5,10-13H2,1H3
InChIKeyVKHBAFGKEFCHIL-UHFFFAOYSA-N
MW378.93 g/mol
LogP4.94
Rot. Bonds5

About 1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone

1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone (PubChem CID 122175305) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone
PubChem CID122175305
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC Name1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CSCC(=O)N1CCCCCC1
InChIInChI=1S/C19H23ClN2O2S/c1-14-17(21-19(24-14)15-6-8-16(20)9-7-15)12-25-13-18(23)22-10-4-2-3-5-11-22/h6-9H,2-5,10-13H2,1H3
InChIKeyVKHBAFGKEFCHIL-UHFFFAOYSA-N
XLogP4.94
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone with MolForge

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Related Compounds

2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20860128
1-(azepan-1-yl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propan-1-one
CID 110649497
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 4187317
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 5307495
4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one
CID 167604260
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 6619419
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-1-pyrrolidin-1-ylethanone
CID 6619442
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone
CID 4250825
1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one
CID 157392468
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 861518
ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate
CID 92662640
2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide
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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone (CID 122175305) is 1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone is Cc1oc(-c2ccc(Cl)cc2)nc1CSCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone?
The InChIKey is VKHBAFGKEFCHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2S/c1-14-17(21-19(24-14)15-6-8-16(20)9-7-15)12-25-13-18(23)22-10-4-2-3-5-11-22/h6-9H,2-5,10-13H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone?
1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone has a molecular weight of 378.93 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone is sourced from PubChem (CID 122175305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).