4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(3-methylpiperidin-4-yl)benzamide

C20H22N4O3S — CID 120557400

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(3-methylpiperidin-4-yl)benzamide
SMILESCC1CNCCC1NC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C20H22N4O3S/c1-13-12-21-11-10-17(13)23-20(25)14-6-8-15(9-7-14)22-19-16-4-2-3-5-18(16)28(26,27)24-19/h2-9,13,17,21H,10-12H2,1H3,(H,22,24)(H,23,25)
InChIKeyARLYYATWCBXSDC-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.98
Rot. Bonds3

About 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(3-methylpiperidin-4-yl)benzamide

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(3-methylpiperidin-4-yl)benzamide (PubChem CID 120557400) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(3-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(3-methylpiperidin-4-yl)benzamide
PubChem CID120557400
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(3-methylpiperidin-4-yl)benzamide
SMILESCC1CNCCC1NC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C20H22N4O3S/c1-13-12-21-11-10-17(13)23-20(25)14-6-8-15(9-7-14)22-19-16-4-2-3-5-18(16)28(26,27)24-19/h2-9,13,17,21H,10-12H2,1H3,(H,22,24)(H,23,25)
InChIKeyARLYYATWCBXSDC-UHFFFAOYSA-N
XLogP1.98
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-aminocyclohexyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 119477085
N-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 120555324
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-propan-2-ylbenzamide
CID 18107944
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-methylpiperidin-4-yl)acetamide
CID 120557109
4-iodo-N-(3-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120557720
N-(3-methylpiperidin-4-yl)-4-(phenylsulfamoyl)benzamide;hydrochloride
CID 120556844
N-(4-bromophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 29371074
N-(3-methylpiperidin-4-yl)-4-(trifluoromethyl)benzamide
CID 79886798
N-[(1S)-1-cyclopropylethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-methylbenzamide
CID 51932141
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[(3R)-thiolan-3-yl]methyl]benzamide
CID 124845671
N-(2-amino-2-oxo-1-phenylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55492519
N-(3-methylpiperidin-4-yl)-4-pyrazol-1-ylbenzamide;hydrochloride
CID 120557656

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(3-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(3-methylpiperidin-4-yl)benzamide (CID 120557400) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(3-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(3-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(3-methylpiperidin-4-yl)benzamide is CC1CNCCC1NC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(3-methylpiperidin-4-yl)benzamide?
The InChIKey is ARLYYATWCBXSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-13-12-21-11-10-17(13)23-20(25)14-6-8-15(9-7-14)22-19-16-4-2-3-5-18(16)28(26,27)24-19/h2-9,13,17,21H,10-12H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(3-methylpiperidin-4-yl)benzamide?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(3-methylpiperidin-4-yl)benzamide has a molecular weight of 398.49 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(3-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 120557400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).