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

C17H24N4O3S — CID 137159318

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methylpiperidin-3-yl)butanamide
SMILESCC1NCCCC1NC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H24N4O3S/c1-12-14(7-4-10-18-12)20-16(22)9-5-11-19-17-13-6-2-3-8-15(13)25(23,24)21-17/h2-3,6,8,12,14,18H,4-5,7,9-11H2,1H3,(H,19,21)(H,20,22)
InChIKeyBYDQTUBYGYSLOF-UHFFFAOYSA-N
MW364.47 g/mol
LogP0.76
Rot. Bonds5

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

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methylpiperidin-3-yl)butanamide (PubChem CID 137159318) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methylpiperidin-3-yl)butanamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methylpiperidin-3-yl)butanamide
PubChem CID137159318
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methylpiperidin-3-yl)butanamide
SMILESCC1NCCCC1NC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H24N4O3S/c1-12-14(7-4-10-18-12)20-16(22)9-5-11-19-17-13-6-2-3-8-15(13)25(23,24)21-17/h2-3,6,8,12,14,18H,4-5,7,9-11H2,1H3,(H,19,21)(H,20,22)
InChIKeyBYDQTUBYGYSLOF-UHFFFAOYSA-N
XLogP0.76
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 50.76
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-(4-methylpiperidin-3-yl)butanamide;hydrochloride
CID 137081443
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-ylbutanamide
CID 137019861
N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135678152
1,1-dioxo-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,2-benzothiazol-3-imine
CID 136879285
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
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
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135850517

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methylpiperidin-3-yl)butanamide?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methylpiperidin-3-yl)butanamide (CID 137159318) is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methylpiperidin-3-yl)butanamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methylpiperidin-3-yl)butanamide?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methylpiperidin-3-yl)butanamide is CC1NCCCC1NC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methylpiperidin-3-yl)butanamide?
The InChIKey is BYDQTUBYGYSLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-12-14(7-4-10-18-12)20-16(22)9-5-11-19-17-13-6-2-3-8-15(13)25(23,24)21-17/h2-3,6,8,12,14,18H,4-5,7,9-11H2,1H3,(H,19,21)(H,20,22).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methylpiperidin-3-yl)butanamide?
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methylpiperidin-3-yl)butanamide has a molecular weight of 364.47 g/mol, XLogP of 0.76, 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-(2-methylpiperidin-3-yl)butanamide is sourced from PubChem (CID 137159318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).