N-[(3,4-dichlorophenyl)methyl]-2-[(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

C20H14Cl2N4O2S — CID 168866591

IUPACN-[(3,4-dichlorophenyl)methyl]-2-[(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc3ncccc3c2)o1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H14Cl2N4O2S/c21-15-5-3-12(8-16(15)22)10-24-18(27)11-29-20-26-25-19(28-20)14-4-6-17-13(9-14)2-1-7-23-17/h1-9H,10-11H2,(H,24,27)
InChIKeyUKSKFXDDKGSACL-UHFFFAOYSA-N
MW445.33 g/mol
LogP5.00
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-2-[(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

N-[(3,4-dichlorophenyl)methyl]-2-[(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (PubChem CID 168866591) has the molecular formula C20H14Cl2N4O2S and a molecular weight of 445.33 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-[(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-[(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
PubChem CID168866591
Molecular FormulaC20H14Cl2N4O2S
Molecular Weight445.33 g/mol
Exact Mass444.02
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-[(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccc3ncccc3c2)o1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H14Cl2N4O2S/c21-15-5-3-12(8-16(15)22)10-24-18(27)11-29-20-26-25-19(28-20)14-4-6-17-13(9-14)2-1-7-23-17/h1-9H,10-11H2,(H,24,27)
InChIKeyUKSKFXDDKGSACL-UHFFFAOYSA-N
XLogP5.00
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (CID 168866591) is N-[(3,4-dichlorophenyl)methyl]-2-[(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-[(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-[(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccc3ncccc3c2)o1)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-[(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is UKSKFXDDKGSACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O2S/c21-15-5-3-12(8-16(15)22)10-24-18(27)11-29-20-26-25-19(28-20)14-4-6-17-13(9-14)2-1-7-23-17/h1-9H,10-11H2,(H,24,27).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-[(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
N-[(3,4-dichlorophenyl)methyl]-2-[(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 445.33 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-[(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 168866591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).