2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3R)-2-oxopiperidin-3-yl]acetamide

C14H16N4O4S — CID 136790588

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3R)-2-oxopiperidin-3-yl]acetamide
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)N[C@@H]1CCCNC1=O
InChIInChI=1S/C14H16N4O4S/c19-12(17-10-5-3-7-15-14(10)20)8-16-13-9-4-1-2-6-11(9)23(21,22)18-13/h1-2,4,6,10H,3,5,7-8H2,(H,15,20)(H,16,18)(H,17,19)/t10-/m1/s1
InChIKeyYGKIBRHPFOQMBL-SNVBAGLBSA-N
MW336.37 g/mol
LogP-0.88
Rot. Bonds3

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3R)-2-oxopiperidin-3-yl]acetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3R)-2-oxopiperidin-3-yl]acetamide (PubChem CID 136790588) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3R)-2-oxopiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3R)-2-oxopiperidin-3-yl]acetamide
PubChem CID136790588
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3R)-2-oxopiperidin-3-yl]acetamide
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)N[C@@H]1CCCNC1=O
InChIInChI=1S/C14H16N4O4S/c19-12(17-10-5-3-7-15-14(10)20)8-16-13-9-4-1-2-6-11(9)23(21,22)18-13/h1-2,4,6,10H,3,5,7-8H2,(H,15,20)(H,16,18)(H,17,19)/t10-/m1/s1
InChIKeyYGKIBRHPFOQMBL-SNVBAGLBSA-N
XLogP-0.88
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3R)-2-oxopiperidin-3-yl]acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3R)-2-oxopiperidin-3-yl]acetamide (CID 136790588) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3R)-2-oxopiperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3R)-2-oxopiperidin-3-yl]acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3R)-2-oxopiperidin-3-yl]acetamide is O=C(C/N=C1\NS(=O)(=O)c2ccccc21)N[C@@H]1CCCNC1=O.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3R)-2-oxopiperidin-3-yl]acetamide?
The InChIKey is YGKIBRHPFOQMBL-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16N4O4S/c19-12(17-10-5-3-7-15-14(10)20)8-16-13-9-4-1-2-6-11(9)23(21,22)18-13/h1-2,4,6,10H,3,5,7-8H2,(H,15,20)(H,16,18)(H,17,19)/t10-/m1/s1.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3R)-2-oxopiperidin-3-yl]acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3R)-2-oxopiperidin-3-yl]acetamide has a molecular weight of 336.37 g/mol, XLogP of -0.88, 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-[(3R)-2-oxopiperidin-3-yl]acetamide is sourced from PubChem (CID 136790588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).