3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

C20H17ClN4O2S2 — CID 46683992

IUPAC3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
SMILESN#Cc1c(NC(=O)CCSc2nnc(-c3ccc(Cl)cc3)o2)sc2c1CCCC2
InChIInChI=1S/C20H17ClN4O2S2/c21-13-7-5-12(6-8-13)18-24-25-20(27-18)28-10-9-17(26)23-19-15(11-22)14-3-1-2-4-16(14)29-19/h5-8H,1-4,9-10H2,(H,23,26)
InChIKeyOJXAMZNNXULLBE-UHFFFAOYSA-N
MW444.97 g/mol
LogP5.32
Rot. Bonds6

About 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (PubChem CID 46683992) has the molecular formula C20H17ClN4O2S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
PubChem CID46683992
Molecular FormulaC20H17ClN4O2S2
Molecular Weight444.97 g/mol
Exact Mass444.05
IUPAC Name3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
SMILESN#Cc1c(NC(=O)CCSc2nnc(-c3ccc(Cl)cc3)o2)sc2c1CCCC2
InChIInChI=1S/C20H17ClN4O2S2/c21-13-7-5-12(6-8-13)18-24-25-20(27-18)28-10-9-17(26)23-19-15(11-22)14-3-1-2-4-16(14)29-19/h5-8H,1-4,9-10H2,(H,23,26)
InChIKeyOJXAMZNNXULLBE-UHFFFAOYSA-N
XLogP5.32
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.97
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide with MolForge

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 18270821
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 1122049
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 3165778
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 25465896
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 30136040
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18207765
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 8907459
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methylphenyl)sulfanylpropanamide
CID 52772459
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 22195796
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
CID 55508200
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46582931

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
The IUPAC name of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (CID 46683992) is 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is N#Cc1c(NC(=O)CCSc2nnc(-c3ccc(Cl)cc3)o2)sc2c1CCCC2.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
The InChIKey is OJXAMZNNXULLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S2/c21-13-7-5-12(6-8-13)18-24-25-20(27-18)28-10-9-17(26)23-19-15(11-22)14-3-1-2-4-16(14)29-19/h5-8H,1-4,9-10H2,(H,23,26).
What are the key properties of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide has a molecular weight of 444.97 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is sourced from PubChem (CID 46683992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).