2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide

C15H20N4O3S — CID 51189272

IUPAC2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
SMILESCCCN(C(=O)Cn1nnc2ccccc21)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N4O3S/c1-2-8-18(12-7-9-23(21,22)11-12)15(20)10-19-14-6-4-3-5-13(14)16-17-19/h3-6,12H,2,7-11H2,1H3
InChIKeyIOJLZMZZCMAYPD-UHFFFAOYSA-N
MW336.42 g/mol
LogP0.86
Rot. Bonds5

About 2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide

2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide (PubChem CID 51189272) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
PubChem CID51189272
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
SMILESCCCN(C(=O)Cn1nnc2ccccc21)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N4O3S/c1-2-8-18(12-7-9-23(21,22)11-12)15(20)10-19-14-6-4-3-5-13(14)16-17-19/h3-6,12H,2,7-11H2,1H3
InChIKeyIOJLZMZZCMAYPD-UHFFFAOYSA-N
XLogP0.86
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzotriazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8025561
2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51208421
3-(benzotriazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 97143095
N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 17435372
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 84993885
N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34667973
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34667968
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide
CID 99645243
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 9440891
N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)sulfanyl-N-propylacetamide
CID 78789039
2-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 94006761
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 7628299

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide (CID 51189272) is 2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide is CCCN(C(=O)Cn1nnc2ccccc21)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The InChIKey is IOJLZMZZCMAYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-2-8-18(12-7-9-23(21,22)11-12)15(20)10-19-14-6-4-3-5-13(14)16-17-19/h3-6,12H,2,7-11H2,1H3.
What are the key properties of 2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide has a molecular weight of 336.42 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide is sourced from PubChem (CID 51189272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).