4-(4-chlorophenyl)sulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide

C17H16ClN3O2S2 — CID 50874930

IUPAC4-(4-chlorophenyl)sulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
SMILESO=C(CCCSc1ccc(Cl)cc1)NCc1nc(-c2cccs2)no1
InChIInChI=1S/C17H16ClN3O2S2/c18-12-5-7-13(8-6-12)24-9-2-4-15(22)19-11-16-20-17(21-23-16)14-3-1-10-25-14/h1,3,5-8,10H,2,4,9,11H2,(H,19,22)
InChIKeyPJLUQXOEXXMJLT-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.64
Rot. Bonds8

About 4-(4-chlorophenyl)sulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide (PubChem CID 50874930) has the molecular formula C17H16ClN3O2S2 and a molecular weight of 393.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
PubChem CID50874930
Molecular FormulaC17H16ClN3O2S2
Molecular Weight393.92 g/mol
Exact Mass393.04
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
SMILESO=C(CCCSc1ccc(Cl)cc1)NCc1nc(-c2cccs2)no1
InChIInChI=1S/C17H16ClN3O2S2/c18-12-5-7-13(8-6-12)24-9-2-4-15(22)19-11-16-20-17(21-23-16)14-3-1-10-25-14/h1,3,5-8,10H,2,4,9,11H2,(H,19,22)
InChIKeyPJLUQXOEXXMJLT-UHFFFAOYSA-N
XLogP4.64
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-oxo-5-phenyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pentanamide
CID 110354844
4-(1,3-dioxoisoindol-2-yl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 92801404
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-ylpropanamide
CID 56791234
3-(benzenesulfonyl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 110310602
2-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 93173363
2-chloro-5-methylsulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 51127210
2,3,4-trifluoro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 110293449
4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 110310634
N-[(2-fluorophenyl)methyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18105801
4-(3,4-dimethylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 110632073
3-bromo-5-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 110632140
2-[2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]ethylsulfanyl]acetic acid
CID 119241569

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide (CID 50874930) is 4-(4-chlorophenyl)sulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide is O=C(CCCSc1ccc(Cl)cc1)NCc1nc(-c2cccs2)no1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide?
The InChIKey is PJLUQXOEXXMJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S2/c18-12-5-7-13(8-6-12)24-9-2-4-15(22)19-11-16-20-17(21-23-16)14-3-1-10-25-14/h1,3,5-8,10H,2,4,9,11H2,(H,19,22).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide?
4-(4-chlorophenyl)sulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide has a molecular weight of 393.92 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide is sourced from PubChem (CID 50874930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).