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

C16H20N4O3S — CID 99616016

IUPACN-[2-(2,2-dimethylpropanoylamino)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESCC(C)(C)C(=O)NCCNC(=O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C16H20N4O3S/c1-16(2,3)14(22)18-9-8-17-12(21)10-4-6-11(7-5-10)13-19-20-15(24)23-13/h4-7H,8-9H2,1-3H3,(H,17,21)(H,18,22)(H,20,24)
InChIKeyMKWSKITVBPHZGX-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.29
Rot. Bonds5

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

N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (PubChem CID 99616016) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[2-(2,2-dimethylpropanoylamino)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
PubChem CID99616016
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC NameN-[2-(2,2-dimethylpropanoylamino)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESCC(C)(C)C(=O)NCCNC(=O)c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C16H20N4O3S/c1-16(2,3)14(22)18-9-8-17-12(21)10-4-6-11(7-5-10)13-19-20-15(24)23-13/h4-7H,8-9H2,1-3H3,(H,17,21)(H,18,22)(H,20,24)
InChIKeyMKWSKITVBPHZGX-UHFFFAOYSA-N
XLogP2.29
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561395
N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99606006
N-[(2R)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99621245
N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99621248
N-(2-cyclohexyl-2-hydroxyethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561389
N-[1-(oxolan-2-yl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561402
N-[(1S)-1-[(2R)-oxolan-2-yl]propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99622851
N-methyl-N-(3-oxobutyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99637078
N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-ethoxybenzamide
CID 108540579
N-methyl-N-[2-(oxan-4-yl)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99620859
4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-N-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]benzamide
CID 100642338
N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99606040

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (CID 99616016) is N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is CC(C)(C)C(=O)NCCNC(=O)c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The InChIKey is MKWSKITVBPHZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-16(2,3)14(22)18-9-8-17-12(21)10-4-6-11(7-5-10)13-19-20-15(24)23-13/h4-7H,8-9H2,1-3H3,(H,17,21)(H,18,22)(H,20,24).
What are the key properties of N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide has a molecular weight of 348.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 99616016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).