3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one

C19H28N4O3S — CID 137094577

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
SMILESCCNCC1CCN(C(=O)CC(C)/N=C2\NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C19H28N4O3S/c1-3-20-13-15-8-10-23(11-9-15)18(24)12-14(2)21-19-16-6-4-5-7-17(16)27(25,26)22-19/h4-7,14-15,20H,3,8-13H2,1-2H3,(H,21,22)
InChIKeyMDZLCJIPBZCDOE-UHFFFAOYSA-N
MW392.53 g/mol
LogP1.35
Rot. Bonds6

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one (PubChem CID 137094577) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
PubChem CID137094577
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
SMILESCCNCC1CCN(C(=O)CC(C)/N=C2\NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C19H28N4O3S/c1-3-20-13-15-8-10-23(11-9-15)18(24)12-14(2)21-19-16-6-4-5-7-17(16)27(25,26)22-19/h4-7,14-15,20H,3,8-13H2,1-2H3,(H,21,22)
InChIKeyMDZLCJIPBZCDOE-UHFFFAOYSA-N
XLogP1.35
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 51.35
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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 137094590
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
CID 137064281
1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
CID 135907448
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-[4-[2-(methylamino)ethyl]piperidin-1-yl]ethanone
CID 137152254
(2S,3S)-N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135749969
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentan-1-one
CID 137098157
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-yl-N-propylbutanamide;hydrochloride
CID 137047169
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596360
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-morpholin-4-ylpentan-1-one
CID 135562828
4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid
CID 137010233
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135550377

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one (CID 137094577) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one is CCNCC1CCN(C(=O)CC(C)/N=C2\NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one?
The InChIKey is MDZLCJIPBZCDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-3-20-13-15-8-10-23(11-9-15)18(24)12-14(2)21-19-16-6-4-5-7-17(16)27(25,26)22-19/h4-7,14-15,20H,3,8-13H2,1-2H3,(H,21,22).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one has a molecular weight of 392.53 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 137094577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).