N-cyclopropyl-2-[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide

C17H22N4O2S — CID 9286192

IUPACN-cyclopropyl-2-[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
SMILESCc1ccc(-c2nn(CN(C)CC(=O)NC3CC3)c(=S)o2)cc1C
InChIInChI=1S/C17H22N4O2S/c1-11-4-5-13(8-12(11)2)16-19-21(17(24)23-16)10-20(3)9-15(22)18-14-6-7-14/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,18,22)
InChIKeyXNLDUYMEKLOCJE-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.66
Rot. Bonds6

About N-cyclopropyl-2-[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide

N-cyclopropyl-2-[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide (PubChem CID 9286192) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-cyclopropyl-2-[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
PubChem CID9286192
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-cyclopropyl-2-[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
SMILESCc1ccc(-c2nn(CN(C)CC(=O)NC3CC3)c(=S)o2)cc1C
InChIInChI=1S/C17H22N4O2S/c1-11-4-5-13(8-12(11)2)16-19-21(17(24)23-16)10-20(3)9-15(22)18-14-6-7-14/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,18,22)
InChIKeyXNLDUYMEKLOCJE-UHFFFAOYSA-N
XLogP2.66
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
CID 9286105
2-[4-[[5-(4-tert-butylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide
CID 9282178
N-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide
CID 55861463
2-[4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 9282014
2-(N-acetyl-3,4-dimethylanilino)-N-cyclopropylacetamide
CID 113168237
2-[[3,4-bis(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 51960875
N-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide
CID 55861590
N-[(1S,2R)-2-methylcyclohexyl]-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126169040
N-cyclopropyl-2-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetamide
CID 9286183
2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide
CID 9286161
2-[(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)methyl-methylamino]-N-cyclopropylacetamide
CID 9317365
N-cyclopropyl-2-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]acetamide
CID 8910156

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide?
The IUPAC name of N-cyclopropyl-2-[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide (CID 9286192) is N-cyclopropyl-2-[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide?
The canonical SMILES for N-cyclopropyl-2-[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide is Cc1ccc(-c2nn(CN(C)CC(=O)NC3CC3)c(=S)o2)cc1C.
What is the InChIKey of N-cyclopropyl-2-[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide?
The InChIKey is XNLDUYMEKLOCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11-4-5-13(8-12(11)2)16-19-21(17(24)23-16)10-20(3)9-15(22)18-14-6-7-14/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,18,22).
What are the key properties of N-cyclopropyl-2-[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide?
N-cyclopropyl-2-[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide has a molecular weight of 346.46 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide is sourced from PubChem (CID 9286192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).