2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone

C17H24N4O3S — CID 137152254

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone
SMILESCNCCC1CCN(C(=O)C/N=C2\NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C17H24N4O3S/c1-18-9-6-13-7-10-21(11-8-13)16(22)12-19-17-14-4-2-3-5-15(14)25(23,24)20-17/h2-5,13,18H,6-12H2,1H3,(H,19,20)
InChIKeyMRZUJJOLPRBLBM-UHFFFAOYSA-N
MW364.47 g/mol
LogP0.57
Rot. Bonds5

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone (PubChem CID 137152254) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone
PubChem CID137152254
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone
SMILESCNCCC1CCN(C(=O)C/N=C2\NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C17H24N4O3S/c1-18-9-6-13-7-10-21(11-8-13)16(22)12-19-17-14-4-2-3-5-15(14)25(23,24)20-17/h2-5,13,18H,6-12H2,1H3,(H,19,20)
InChIKeyMRZUJJOLPRBLBM-UHFFFAOYSA-N
XLogP0.57
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone
CID 137030066
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 135922650
3-[1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidin-4-yl]-1,3-dihydroindol-2-one
CID 154833821
N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride
CID 137146564
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 135874267
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 135728955
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]pentan-1-one
CID 137119939
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 135884004
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 137094577
(2-oxo-2-piperidin-1-ylethyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766589
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one
CID 135893546
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one
CID 137064315

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone (CID 137152254) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone is CNCCC1CCN(C(=O)C/N=C2\NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone?
The InChIKey is MRZUJJOLPRBLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-18-9-6-13-7-10-21(11-8-13)16(22)12-19-17-14-4-2-3-5-15(14)25(23,24)20-17/h2-5,13,18H,6-12H2,1H3,(H,19,20).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone has a molecular weight of 364.47 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 137152254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).