[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate

C17H21N5O5S — CID 45354407

IUPAC[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
SMILESCCN(C(=O)C(C)OC(=O)c1ccccc1-n1cnnn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N5O5S/c1-3-21(13-8-9-28(25,26)10-13)16(23)12(2)27-17(24)14-6-4-5-7-15(14)22-11-18-19-20-22/h4-7,11-13H,3,8-10H2,1-2H3
InChIKeyNZARCFROLXGINZ-UHFFFAOYSA-N
MW407.45 g/mol
LogP0.24
Rot. Bonds6

About [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate (PubChem CID 45354407) has the molecular formula C17H21N5O5S and a molecular weight of 407.45 g/mol. Its IUPAC name is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
PubChem CID45354407
Molecular FormulaC17H21N5O5S
Molecular Weight407.45 g/mol
Exact Mass407.13
IUPAC Name[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
SMILESCCN(C(=O)C(C)OC(=O)c1ccccc1-n1cnnn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N5O5S/c1-3-21(13-8-9-28(25,26)10-13)16(23)12(2)27-17(24)14-6-4-5-7-15(14)22-11-18-19-20-22/h4-7,11-13H,3,8-10H2,1-2H3
InChIKeyNZARCFROLXGINZ-UHFFFAOYSA-N
XLogP0.24
TPSA124.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate with MolForge

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Related Compounds

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735854
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 46619649
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9382456
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 46622820
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 26809475
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 26766799
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 25354455
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 40664574
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 55424566
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 25327574
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 26006115
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 26006112

Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate?
The IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate (CID 45354407) is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate?
The canonical SMILES for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate is CCN(C(=O)C(C)OC(=O)c1ccccc1-n1cnnn1)C1CCS(=O)(=O)C1.
What is the InChIKey of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate?
The InChIKey is NZARCFROLXGINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S/c1-3-21(13-8-9-28(25,26)10-13)16(23)12(2)27-17(24)14-6-4-5-7-15(14)22-11-18-19-20-22/h4-7,11-13H,3,8-10H2,1-2H3.
What are the key properties of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate?
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate has a molecular weight of 407.45 g/mol, XLogP of 0.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 45354407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).