(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide

C17H22N4O3S — CID 11938447

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide
SMILESO=C(NN1CCCCC1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H22N4O3S/c22-17(18-20-10-4-1-5-11-20)14-8-6-12-21(14)16-13-7-2-3-9-15(13)25(23,24)19-16/h2-3,7,9,14H,1,4-6,8,10-12H2,(H,18,22)/t14-/m0/s1
InChIKeyVNXXGQTVJFHDOG-AWEZNQCLSA-N
MW362.46 g/mol
LogP1.12
Rot. Bonds2

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide (PubChem CID 11938447) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide
PubChem CID11938447
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide
SMILESO=C(NN1CCCCC1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H22N4O3S/c22-17(18-20-10-4-1-5-11-20)14-8-6-12-21(14)16-13-7-2-3-9-15(13)25(23,24)19-16/h2-3,7,9,14H,1,4-6,8,10-12H2,(H,18,22)/t14-/m0/s1
InChIKeyVNXXGQTVJFHDOG-AWEZNQCLSA-N
XLogP1.12
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744
(2S)-N-(benzimidazol-1-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 34334592
N-(2-aminoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 119383070
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide
CID 119450909
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 9042078
3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119350913
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
CID 55936724
(2S)-N-(2-anilino-2-oxoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 55991363
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119456459
(2R)-N-[2-(cyclopropylamino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide
CID 8963894
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-2-carboxamide
CID 8530631
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide
CID 8867921

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide (CID 11938447) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide is O=C(NN1CCCCC1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide?
The InChIKey is VNXXGQTVJFHDOG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O3S/c22-17(18-20-10-4-1-5-11-20)14-8-6-12-21(14)16-13-7-2-3-9-15(13)25(23,24)19-16/h2-3,7,9,14H,1,4-6,8,10-12H2,(H,18,22)/t14-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11938447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).