4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-ylbutanamide

C16H22N4O3S — CID 137019861

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-ylbutanamide
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)NC1CCNCC1
InChIInChI=1S/C16H22N4O3S/c21-15(19-12-7-10-17-11-8-12)6-3-9-18-16-13-4-1-2-5-14(13)24(22,23)20-16/h1-2,4-5,12,17H,3,6-11H2,(H,18,20)(H,19,21)
InChIKeyWKOSPXBYGFQIKL-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.37
Rot. Bonds5

About 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-ylbutanamide

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-ylbutanamide (PubChem CID 137019861) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-ylbutanamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-ylbutanamide
PubChem CID137019861
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-ylbutanamide
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)NC1CCNCC1
InChIInChI=1S/C16H22N4O3S/c21-15(19-12-7-10-17-11-8-12)6-3-9-18-16-13-4-1-2-5-14(13)24(22,23)20-16/h1-2,4-5,12,17H,3,6-11H2,(H,18,20)(H,19,21)
InChIKeyWKOSPXBYGFQIKL-UHFFFAOYSA-N
XLogP0.37
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.37
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
N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135678152
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylpiperidin-3-yl)butanamide;hydrochloride
CID 137081443
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methylpiperidin-3-yl)butanamide
CID 137159318
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(piperidin-3-ylmethyl)hexanamide
CID 137107082
N-(2-amino-1-cyclohexylethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
CID 137122528
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
CID 137150976
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136966144
(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]-1-[3-(methylamino)piperidin-1-yl]butan-1-one
CID 137064315
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluorophenyl)hexanamide
CID 137275630

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-ylbutanamide?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-ylbutanamide (CID 137019861) is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-ylbutanamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-ylbutanamide?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-ylbutanamide is O=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)NC1CCNCC1.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-ylbutanamide?
The InChIKey is WKOSPXBYGFQIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c21-15(19-12-7-10-17-11-8-12)6-3-9-18-16-13-4-1-2-5-14(13)24(22,23)20-16/h1-2,4-5,12,17H,3,6-11H2,(H,18,20)(H,19,21).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-ylbutanamide?
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-ylbutanamide has a molecular weight of 350.44 g/mol, XLogP of 0.37, 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-piperidin-4-ylbutanamide is sourced from PubChem (CID 137019861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).