2-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-methylamino]-N-propan-2-ylacetamide

C16H22N4O2S — CID 9317676

IUPAC2-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)Cn1nc(Cc2ccccc2)oc1=S
InChIInChI=1S/C16H22N4O2S/c1-12(2)17-14(21)10-19(3)11-20-16(23)22-15(18-20)9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,17,21)
InChIKeyBUCWWVFKYMIZCR-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.21
Rot. Bonds7

About 2-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-methylamino]-N-propan-2-ylacetamide

2-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-methylamino]-N-propan-2-ylacetamide (PubChem CID 9317676) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 2-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-methylamino]-N-propan-2-ylacetamide
PubChem CID9317676
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name2-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)Cn1nc(Cc2ccccc2)oc1=S
InChIInChI=1S/C16H22N4O2S/c1-12(2)17-14(21)10-19(3)11-20-16(23)22-15(18-20)9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,17,21)
InChIKeyBUCWWVFKYMIZCR-UHFFFAOYSA-N
XLogP2.21
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.21
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

2-[benzyl(methyl)amino]-N-propan-2-ylacetamide
CID 54808895
2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
CID 9317572
2-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
CID 9317582
azepan-1-yl-[1-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperidin-1-ium-4-yl]methanone
CID 9320064
N-methyl-4-[[methyl-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323312
2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide
CID 9317827
3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione
CID 27376628
3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
CID 54940692
N-(benzylcarbamoyl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 24674360
2-[(3-hydroxyphenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 79673031
2-[[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 8913472
2-[methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]amino]-N-propan-2-ylacetamide
CID 8913845

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-methylamino]-N-propan-2-ylacetamide (CID 9317676) is 2-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-methylamino]-N-propan-2-ylacetamide is CC(C)NC(=O)CN(C)Cn1nc(Cc2ccccc2)oc1=S.
What is the InChIKey of 2-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-methylamino]-N-propan-2-ylacetamide?
The InChIKey is BUCWWVFKYMIZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-12(2)17-14(21)10-19(3)11-20-16(23)22-15(18-20)9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,17,21).
What are the key properties of 2-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-methylamino]-N-propan-2-ylacetamide?
2-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-methylamino]-N-propan-2-ylacetamide has a molecular weight of 334.45 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl-methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 9317676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).