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

C17H25ClN4O3S — CID 137081443

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide;hydrochloride
SMILESCC1CCNCC1NC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C17H24N4O3S.ClH/c1-12-8-10-18-11-14(12)20-16(22)7-4-9-19-17-13-5-2-3-6-15(13)25(23,24)21-17;/h2-3,5-6,12,14,18H,4,7-11H2,1H3,(H,19,21)(H,20,22);1H
InChIKeyWZTQNNJENGEOJP-UHFFFAOYSA-N
MW400.93 g/mol
LogP1.04
Rot. Bonds5

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

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide;hydrochloride (PubChem CID 137081443) has the molecular formula C17H25ClN4O3S and a molecular weight of 400.93 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide;hydrochloride
PubChem CID137081443
Molecular FormulaC17H25ClN4O3S
Molecular Weight400.93 g/mol
Exact Mass400.13
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide;hydrochloride
SMILESCC1CCNCC1NC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21.Cl
InChIInChI=1S/C17H24N4O3S.ClH/c1-12-8-10-18-11-14(12)20-16(22)7-4-9-19-17-13-5-2-3-6-15(13)25(23,24)21-17;/h2-3,5-6,12,14,18H,4,7-11H2,1H3,(H,19,21)(H,20,22);1H
InChIKeyWZTQNNJENGEOJP-UHFFFAOYSA-N
XLogP1.04
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide
CID 137081444
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-ylbutanamide
CID 137019861
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methylpiperidin-3-yl)butanamide
CID 137159318
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide;hydrochloride
CID 137168841
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)propanamide
CID 137168842
N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135678152
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136942132
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-methylpiperidin-4-yl)propanamide
CID 137100230
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
CID 137150976
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)hexanamide
CID 137275628
N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137064330

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide;hydrochloride?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide;hydrochloride (CID 137081443) is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide;hydrochloride.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide;hydrochloride?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide;hydrochloride is CC1CCNCC1NC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21.Cl.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide;hydrochloride?
The InChIKey is WZTQNNJENGEOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S.ClH/c1-12-8-10-18-11-14(12)20-16(22)7-4-9-19-17-13-5-2-3-6-15(13)25(23,24)21-17;/h2-3,5-6,12,14,18H,4,7-11H2,1H3,(H,19,21)(H,20,22);1H.
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide;hydrochloride?
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide;hydrochloride has a molecular weight of 400.93 g/mol, XLogP of 1.04, 5 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-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide;hydrochloride is sourced from PubChem (CID 137081443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).