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

C16H19N3O3S — CID 102561402

IUPACN-[1-(oxolan-2-yl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESCCC(NC(=O)c1ccc(-c2n[nH]c(=S)o2)cc1)C1CCCO1
InChIInChI=1S/C16H19N3O3S/c1-2-12(13-4-3-9-21-13)17-14(20)10-5-7-11(8-6-10)15-18-19-16(23)22-15/h5-8,12-13H,2-4,9H2,1H3,(H,17,20)(H,19,23)
InChIKeyXEFGIKKWJJHIED-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.09
Rot. Bonds5

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

N-[1-(oxolan-2-yl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (PubChem CID 102561402) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-[1-(oxolan-2-yl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[1-(oxolan-2-yl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
PubChem CID102561402
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC NameN-[1-(oxolan-2-yl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
SMILESCCC(NC(=O)c1ccc(-c2n[nH]c(=S)o2)cc1)C1CCCO1
InChIInChI=1S/C16H19N3O3S/c1-2-12(13-4-3-9-21-13)17-14(20)10-5-7-11(8-6-10)15-18-19-16(23)22-15/h5-8,12-13H,2-4,9H2,1H3,(H,17,20)(H,19,23)
InChIKeyXEFGIKKWJJHIED-UHFFFAOYSA-N
XLogP3.09
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[(2R)-oxolan-2-yl]propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99622851
N-[(2R)-2-cyclohexyl-2-hydroxyethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99621245
N-(2-cyclohexyl-2-hydroxyethyl)-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561389
N-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99606006
N-[(2R)-spiro[2.5]octan-2-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99623534
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
N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99616016
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
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanone
CID 99602330
N-[3-(2-hydroxycyclohexyl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 102561395
N-(cyclopentylmethyl)-N-methyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99603815
N-[(3R)-2-oxoazepan-3-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99613769

Frequently Asked Questions

What is the IUPAC name of N-[1-(oxolan-2-yl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-[1-(oxolan-2-yl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide (CID 102561402) is N-[1-(oxolan-2-yl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-[1-(oxolan-2-yl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-[1-(oxolan-2-yl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is CCC(NC(=O)c1ccc(-c2n[nH]c(=S)o2)cc1)C1CCCO1.
What is the InChIKey of N-[1-(oxolan-2-yl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
The InChIKey is XEFGIKKWJJHIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-2-12(13-4-3-9-21-13)17-14(20)10-5-7-11(8-6-10)15-18-19-16(23)22-15/h5-8,12-13H,2-4,9H2,1H3,(H,17,20)(H,19,23).
What are the key properties of N-[1-(oxolan-2-yl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide?
N-[1-(oxolan-2-yl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide has a molecular weight of 333.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxolan-2-yl)propyl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 102561402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).