2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide

C20H18ClN3O2S — CID 43067884

IUPAC2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CSc2nc3ccc(Cl)cc3o2)cc1C
InChIInChI=1S/C20H18ClN3O2S/c1-13-4-6-16(10-14(13)2)24(9-3-8-22)19(25)12-27-20-23-17-7-5-15(21)11-18(17)26-20/h4-7,10-11H,3,9,12H2,1-2H3
InChIKeyHLOUDMDFHPCTCI-UHFFFAOYSA-N
MW399.90 g/mol
LogP5.14
Rot. Bonds6

About 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide

2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide (PubChem CID 43067884) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
PubChem CID43067884
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CSc2nc3ccc(Cl)cc3o2)cc1C
InChIInChI=1S/C20H18ClN3O2S/c1-13-4-6-16(10-14(13)2)24(9-3-8-22)19(25)12-27-20-23-17-7-5-15(21)11-18(17)26-20/h4-7,10-11H,3,9,12H2,1-2H3
InChIKeyHLOUDMDFHPCTCI-UHFFFAOYSA-N
XLogP5.14
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 30108309
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 46667912
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 7963499
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 46669970
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
CID 24571297
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 38918562
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 36629346
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 55312472
N-benzyl-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methylacetamide
CID 7963506
ethyl 2-[2-[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 24570943
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 95306501
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24569849

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide (CID 43067884) is 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(N(CCC#N)C(=O)CSc2nc3ccc(Cl)cc3o2)cc1C.
What is the InChIKey of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is HLOUDMDFHPCTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-13-4-6-16(10-14(13)2)24(9-3-8-22)19(25)12-27-20-23-17-7-5-15(21)11-18(17)26-20/h4-7,10-11H,3,9,12H2,1-2H3.
What are the key properties of 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide?
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 399.90 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 43067884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).