2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

C16H21N3O4S — CID 120557018

IUPAC2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCCN1C(=O)c2ccc(C(=O)NC3CCNCC3C)cc2S1(=O)=O
InChIInChI=1S/C16H21N3O4S/c1-3-19-16(21)12-5-4-11(8-14(12)24(19,22)23)15(20)18-13-6-7-17-9-10(13)2/h4-5,8,10,13,17H,3,6-7,9H2,1-2H3,(H,18,20)
InChIKeyKFVDBAOQMAFPJA-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.58
Rot. Bonds3

About 2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (PubChem CID 120557018) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
PubChem CID120557018
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCCN1C(=O)c2ccc(C(=O)NC3CCNCC3C)cc2S1(=O)=O
InChIInChI=1S/C16H21N3O4S/c1-3-19-16(21)12-5-4-11(8-14(12)24(19,22)23)15(20)18-13-6-7-17-9-10(13)2/h4-5,8,10,13,17H,3,6-7,9H2,1-2H3,(H,18,20)
InChIKeyKFVDBAOQMAFPJA-UHFFFAOYSA-N
XLogP0.58
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-N-(2-ethylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60529982
N-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 120555324
2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60531420
2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 120650851
N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 98786378
N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119572162
4-ethoxy-3-methoxy-N-(3-methylpiperidin-4-yl)benzamide
CID 120556500
4-iodo-N-(3-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120557720
N-(3-methylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 120555926
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120557136
1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119389740
4-ethoxy-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120555572

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (CID 120557018) is 2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is CCN1C(=O)c2ccc(C(=O)NC3CCNCC3C)cc2S1(=O)=O.
What is the InChIKey of 2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The InChIKey is KFVDBAOQMAFPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-3-19-16(21)12-5-4-11(8-14(12)24(19,22)23)15(20)18-13-6-7-17-9-10(13)2/h4-5,8,10,13,17H,3,6-7,9H2,1-2H3,(H,18,20).
What are the key properties of 2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide has a molecular weight of 351.43 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 120557018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).