2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide;hydrochloride

C16H23ClN4O3S — CID 137168841

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide;hydrochloride
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1CNCCC1C.Cl
InChIInChI=1S/C16H22N4O3S.ClH/c1-10-7-8-17-9-13(10)19-16(21)11(2)18-15-12-5-3-4-6-14(12)24(22,23)20-15;/h3-6,10-11,13,17H,7-9H2,1-2H3,(H,18,20)(H,19,21);1H
InChIKeyWEKLBAGWQDHAFQ-UHFFFAOYSA-N
MW386.91 g/mol
LogP0.65
Rot. Bonds3

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide;hydrochloride

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide;hydrochloride (PubChem CID 137168841) has the molecular formula C16H23ClN4O3S and a molecular weight of 386.91 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide;hydrochloride
PubChem CID137168841
Molecular FormulaC16H23ClN4O3S
Molecular Weight386.91 g/mol
Exact Mass386.12
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide;hydrochloride
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1CNCCC1C.Cl
InChIInChI=1S/C16H22N4O3S.ClH/c1-10-7-8-17-9-13(10)19-16(21)11(2)18-15-12-5-3-4-6-14(12)24(22,23)20-15;/h3-6,10-11,13,17H,7-9H2,1-2H3,(H,18,20)(H,19,21);1H
InChIKeyWEKLBAGWQDHAFQ-UHFFFAOYSA-N
XLogP0.65
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide
CID 137168842
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-methylpiperidin-4-yl)propanamide
CID 137100230
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide;hydrochloride
CID 137081443
N-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride
CID 137077497
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide
CID 137081444
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 135814070
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride
CID 137140916
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride
CID 137052376
N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
CID 135883976
N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 137024784
N'-[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]pyridine-2-carbohydrazide
CID 136827036
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135659947

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide;hydrochloride?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide;hydrochloride (CID 137168841) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide;hydrochloride.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide;hydrochloride?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide;hydrochloride is CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NC1CNCCC1C.Cl.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide;hydrochloride?
The InChIKey is WEKLBAGWQDHAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S.ClH/c1-10-7-8-17-9-13(10)19-16(21)11(2)18-15-12-5-3-4-6-14(12)24(22,23)20-15;/h3-6,10-11,13,17H,7-9H2,1-2H3,(H,18,20)(H,19,21);1H.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide;hydrochloride?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide;hydrochloride has a molecular weight of 386.91 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 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]-N-(4-methylpiperidin-3-yl)propanamide;hydrochloride is sourced from PubChem (CID 137168841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).