N-methyl-N-(3-oxobutyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide

C14H15N3O3S — CID 99637078

IUPACN-methyl-N-(3-oxobutyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESCC(=O)CCN(C)C(=O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C14H15N3O3S/c1-9(18)7-8-17(2)13(19)11-5-3-10(4-6-11)12-15-16-14(21)20-12/h3-6H,7-8H2,1-2H3,(H,16,21)
InChIKeyQZOUGDKLEIBYFB-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.45
Rot. Bonds5

About N-methyl-N-(3-oxobutyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide

N-methyl-N-(3-oxobutyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (PubChem CID 99637078) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is N-methyl-N-(3-oxobutyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-methyl-N-(3-oxobutyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
PubChem CID99637078
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC NameN-methyl-N-(3-oxobutyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESCC(=O)CCN(C)C(=O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C14H15N3O3S/c1-9(18)7-8-17(2)13(19)11-5-3-10(4-6-11)12-15-16-14(21)20-12/h3-6H,7-8H2,1-2H3,(H,16,21)
InChIKeyQZOUGDKLEIBYFB-UHFFFAOYSA-N
XLogP2.45
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-oxobutyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-methyl-N-(3-oxobutyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (CID 99637078) is N-methyl-N-(3-oxobutyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-methyl-N-(3-oxobutyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-methyl-N-(3-oxobutyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is CC(=O)CCN(C)C(=O)c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of N-methyl-N-(3-oxobutyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The InChIKey is QZOUGDKLEIBYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-9(18)7-8-17(2)13(19)11-5-3-10(4-6-11)12-15-16-14(21)20-12/h3-6H,7-8H2,1-2H3,(H,16,21).
What are the key properties of N-methyl-N-(3-oxobutyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
N-methyl-N-(3-oxobutyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide has a molecular weight of 305.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-oxobutyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 99637078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).