2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-prop-2-ynylacetamide

C16H17N3O4S — CID 51100882

IUPAC2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSCc1nc(-c2ccc(OC)cc2OC)no1
InChIInChI=1S/C16H17N3O4S/c1-4-7-17-14(20)9-24-10-15-18-16(19-23-15)12-6-5-11(21-2)8-13(12)22-3/h1,5-6,8H,7,9-10H2,2-3H3,(H,17,20)
InChIKeyNVMLGOZWHBZHNE-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.74
Rot. Bonds8

About 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-prop-2-ynylacetamide

2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-prop-2-ynylacetamide (PubChem CID 51100882) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-prop-2-ynylacetamide
PubChem CID51100882
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSCc1nc(-c2ccc(OC)cc2OC)no1
InChIInChI=1S/C16H17N3O4S/c1-4-7-17-14(20)9-24-10-15-18-16(19-23-15)12-6-5-11(21-2)8-13(12)22-3/h1,5-6,8H,7,9-10H2,2-3H3,(H,17,20)
InChIKeyNVMLGOZWHBZHNE-UHFFFAOYSA-N
XLogP1.74
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanylacetamide
CID 99999137
2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 106818943
3-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 99994482
3-(2,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 51202891
N-(3-chloro-4-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetamide
CID 20912672
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55390112
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetamide
CID 20912675
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 16563810
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohexanecarboxylate
CID 9416190
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chlorobenzoate
CID 9412608
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine
CID 78822364
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 50874751

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-prop-2-ynylacetamide (CID 51100882) is 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-prop-2-ynylacetamide is C#CCNC(=O)CSCc1nc(-c2ccc(OC)cc2OC)no1.
What is the InChIKey of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-prop-2-ynylacetamide?
The InChIKey is NVMLGOZWHBZHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-4-7-17-14(20)9-24-10-15-18-16(19-23-15)12-6-5-11(21-2)8-13(12)22-3/h1,5-6,8H,7,9-10H2,2-3H3,(H,17,20).
What are the key properties of 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-prop-2-ynylacetamide?
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-prop-2-ynylacetamide has a molecular weight of 347.40 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 51100882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).