3-(benzotriazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide

C15H20N4O3S — CID 97143095

IUPAC3-(benzotriazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
SMILESCCN(C(=O)CCn1nnc2ccccc21)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N4O3S/c1-2-18(12-8-10-23(21,22)11-12)15(20)7-9-19-14-6-4-3-5-13(14)16-17-19/h3-6,12H,2,7-11H2,1H3/t12-/m1/s1
InChIKeyQKXBKBSAAFNXIH-GFCCVEGCSA-N
MW336.42 g/mol
LogP0.86
Rot. Bonds5

About 3-(benzotriazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide

3-(benzotriazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide (PubChem CID 97143095) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
PubChem CID97143095
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name3-(benzotriazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
SMILESCCN(C(=O)CCn1nnc2ccccc21)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N4O3S/c1-2-18(12-8-10-23(21,22)11-12)15(20)7-9-19-14-6-4-3-5-13(14)16-17-19/h3-6,12H,2,7-11H2,1H3/t12-/m1/s1
InChIKeyQKXBKBSAAFNXIH-GFCCVEGCSA-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-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 51189272
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
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-phenylsulfanylpropanamide
CID 94814769
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-pyridin-2-ylpropanamide
CID 110389197
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-methylpiperazin-1-yl)propanamide
CID 109017385
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 7628299
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide
CID 99645243
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methylindol-3-yl)sulfanylacetamide
CID 97133847
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329765
3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride
CID 120608067
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide
CID 60546311

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide (CID 97143095) is 3-(benzotriazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide is CCN(C(=O)CCn1nnc2ccccc21)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The InChIKey is QKXBKBSAAFNXIH-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-2-18(12-8-10-23(21,22)11-12)15(20)7-9-19-14-6-4-3-5-13(14)16-17-19/h3-6,12H,2,7-11H2,1H3/t12-/m1/s1.
What are the key properties of 3-(benzotriazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
3-(benzotriazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide 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 3-(benzotriazol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide is sourced from PubChem (CID 97143095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).