2-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-quinolin-8-ylethyl)acetamide

C21H18ClN3O2S — CID 86964815

IUPAC2-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-quinolin-8-ylethyl)acetamide
SMILESCc1cc(Cl)cc2nc(SCC(=O)NCCc3cccc4cccnc34)oc12
InChIInChI=1S/C21H18ClN3O2S/c1-13-10-16(22)11-17-20(13)27-21(25-17)28-12-18(26)23-9-7-15-5-2-4-14-6-3-8-24-19(14)15/h2-6,8,10-11H,7,9,12H2,1H3,(H,23,26)
InChIKeyQOSGAJAYJXEYDK-UHFFFAOYSA-N
MW411.91 g/mol
LogP4.79
Rot. Bonds6

About 2-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-quinolin-8-ylethyl)acetamide

2-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-quinolin-8-ylethyl)acetamide (PubChem CID 86964815) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 2-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-quinolin-8-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-quinolin-8-ylethyl)acetamide
PubChem CID86964815
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name2-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-quinolin-8-ylethyl)acetamide
SMILESCc1cc(Cl)cc2nc(SCC(=O)NCCc3cccc4cccnc34)oc12
InChIInChI=1S/C21H18ClN3O2S/c1-13-10-16(22)11-17-20(13)27-21(25-17)28-12-18(26)23-9-7-15-5-2-4-14-6-3-8-24-19(14)15/h2-6,8,10-11H,7,9,12H2,1H3,(H,23,26)
InChIKeyQOSGAJAYJXEYDK-UHFFFAOYSA-N
XLogP4.79
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-quinolin-8-ylethyl)acetamide
CID 86918541
2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-quinolin-8-ylethyl)acetamide
CID 86921374
3-chloro-N-(2-quinolin-8-ylethyl)propanamide
CID 81427870
2-[2-oxo-2-(2-quinolin-8-ylethylamino)ethoxy]-N-(2-quinolin-8-ylethyl)acetamide
CID 78847250
2-(4-methylphenoxy)-N-(2-quinolin-8-ylethyl)acetamide
CID 36644007
methyl N-(2-quinolin-8-ylethyl)carbamate
CID 115577084
2-naphthalen-2-yl-N-(2-quinolin-8-ylethyl)acetamide
CID 51112165
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 7963590
2-(4-methoxyphenyl)-N-(2-quinolin-8-ylethyl)acetamide
CID 18149265
(2R)-2-amino-N-(2-quinolin-8-ylethyl)propanamide
CID 78983595
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2586084
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-quinolin-8-ylethyl)acetamide
CID 17488428

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-quinolin-8-ylethyl)acetamide?
The IUPAC name of 2-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-quinolin-8-ylethyl)acetamide (CID 86964815) is 2-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-quinolin-8-ylethyl)acetamide.
What is the SMILES notation for 2-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-quinolin-8-ylethyl)acetamide?
The canonical SMILES for 2-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-quinolin-8-ylethyl)acetamide is Cc1cc(Cl)cc2nc(SCC(=O)NCCc3cccc4cccnc34)oc12.
What is the InChIKey of 2-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-quinolin-8-ylethyl)acetamide?
The InChIKey is QOSGAJAYJXEYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-13-10-16(22)11-17-20(13)27-21(25-17)28-12-18(26)23-9-7-15-5-2-4-14-6-3-8-24-19(14)15/h2-6,8,10-11H,7,9,12H2,1H3,(H,23,26).
What are the key properties of 2-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-quinolin-8-ylethyl)acetamide?
2-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-quinolin-8-ylethyl)acetamide has a molecular weight of 411.91 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-7-methyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-quinolin-8-ylethyl)acetamide is sourced from PubChem (CID 86964815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).