N-methyl-N-[2-(oxan-4-yl)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide

C17H21N3O3S — CID 99620859

IUPACN-methyl-N-[2-(oxan-4-yl)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESCN(CCC1CCOCC1)C(=O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C17H21N3O3S/c1-20(9-6-12-7-10-22-11-8-12)16(21)14-4-2-13(3-5-14)15-18-19-17(24)23-15/h2-5,12H,6-11H2,1H3,(H,19,24)
InChIKeyXWBBCCWDWJLKQK-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.29
Rot. Bonds5

About N-methyl-N-[2-(oxan-4-yl)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide

N-methyl-N-[2-(oxan-4-yl)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (PubChem CID 99620859) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-methyl-N-[2-(oxan-4-yl)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[2-(oxan-4-yl)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
PubChem CID99620859
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-methyl-N-[2-(oxan-4-yl)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESCN(CCC1CCOCC1)C(=O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C17H21N3O3S/c1-20(9-6-12-7-10-22-11-8-12)16(21)14-4-2-13(3-5-14)15-18-19-17(24)23-15/h2-5,12H,6-11H2,1H3,(H,19,24)
InChIKeyXWBBCCWDWJLKQK-UHFFFAOYSA-N
XLogP3.29
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.29
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-[2-(oxan-4-yl)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-methyl-N-[2-(oxan-4-yl)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (CID 99620859) is N-methyl-N-[2-(oxan-4-yl)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-methyl-N-[2-(oxan-4-yl)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-methyl-N-[2-(oxan-4-yl)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is CN(CCC1CCOCC1)C(=O)c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of N-methyl-N-[2-(oxan-4-yl)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The InChIKey is XWBBCCWDWJLKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-20(9-6-12-7-10-22-11-8-12)16(21)14-4-2-13(3-5-14)15-18-19-17(24)23-15/h2-5,12H,6-11H2,1H3,(H,19,24).
What are the key properties of N-methyl-N-[2-(oxan-4-yl)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
N-methyl-N-[2-(oxan-4-yl)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide has a molecular weight of 347.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(oxan-4-yl)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 99620859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).