(1-propyltetrazol-5-yl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

C18H22N6O4S — CID 39968857

IUPAC(1-propyltetrazol-5-yl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
SMILESCCCn1nnnc1COC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C18H22N6O4S/c1-2-9-24-16(19-21-22-24)12-28-18(25)13-6-5-10-23(11-13)17-14-7-3-4-8-15(14)29(26,27)20-17/h3-4,7-8,13H,2,5-6,9-12H2,1H3/t13-/m1/s1
InChIKeyOLYBNYAWHVTMLT-CYBMUJFWSA-N
MW418.48 g/mol
LogP0.99
Rot. Bonds5

About (1-propyltetrazol-5-yl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

(1-propyltetrazol-5-yl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (PubChem CID 39968857) has the molecular formula C18H22N6O4S and a molecular weight of 418.48 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
PubChem CID39968857
Molecular FormulaC18H22N6O4S
Molecular Weight418.48 g/mol
Exact Mass418.14
IUPAC Name(1-propyltetrazol-5-yl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
SMILESCCCn1nnnc1COC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C18H22N6O4S/c1-2-9-24-16(19-21-22-24)12-28-18(25)13-6-5-10-23(11-13)17-14-7-3-4-8-15(14)29(26,27)20-17/h3-4,7-8,13H,2,5-6,9-12H2,1H3/t13-/m1/s1
InChIKeyOLYBNYAWHVTMLT-CYBMUJFWSA-N
XLogP0.99
TPSA119.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1-propyltetrazol-5-yl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate with MolForge

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Related Compounds

(2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646419
2-oxopropyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 55405004
2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 46544703
pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 40645640
2-acetamidoethyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 9110818
(2,5-dimethylphenyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 46610148
[2-(tert-butylamino)-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646334
[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646479
(3-cyanophenyl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646436
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646482
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646445
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 7131081

Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (CID 39968857) is (1-propyltetrazol-5-yl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is CCCn1nnnc1COC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The InChIKey is OLYBNYAWHVTMLT-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N6O4S/c1-2-9-24-16(19-21-22-24)12-28-18(25)13-6-5-10-23(11-13)17-14-7-3-4-8-15(14)29(26,27)20-17/h3-4,7-8,13H,2,5-6,9-12H2,1H3/t13-/m1/s1.
What are the key properties of (1-propyltetrazol-5-yl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
(1-propyltetrazol-5-yl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is sourced from PubChem (CID 39968857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).