N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]cyclohexanecarbohydrazide

C17H22N4O4S — CID 9327325

IUPACN'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]cyclohexanecarbohydrazide
SMILESCN(CC(=O)NNC(=O)C1CCCCC1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H22N4O4S/c1-21(16-13-9-5-6-10-14(13)26(24,25)20-16)11-15(22)18-19-17(23)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,18,22)(H,19,23)
InChIKeyCNMMSRJTCBWSMK-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.80
Rot. Bonds3

About N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]cyclohexanecarbohydrazide

N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]cyclohexanecarbohydrazide (PubChem CID 9327325) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]cyclohexanecarbohydrazide.

Molecular Properties

Compound NameN'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]cyclohexanecarbohydrazide
PubChem CID9327325
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC NameN'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]cyclohexanecarbohydrazide
SMILESCN(CC(=O)NNC(=O)C1CCCCC1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H22N4O4S/c1-21(16-13-9-5-6-10-14(13)26(24,25)20-16)11-15(22)18-19-17(23)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,18,22)(H,19,23)
InChIKeyCNMMSRJTCBWSMK-UHFFFAOYSA-N
XLogP0.80
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]cyclohexanecarbohydrazide?
The IUPAC name of N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]cyclohexanecarbohydrazide (CID 9327325) is N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]cyclohexanecarbohydrazide.
What is the SMILES notation for N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]cyclohexanecarbohydrazide?
The canonical SMILES for N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]cyclohexanecarbohydrazide is CN(CC(=O)NNC(=O)C1CCCCC1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]cyclohexanecarbohydrazide?
The InChIKey is CNMMSRJTCBWSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-21(16-13-9-5-6-10-14(13)26(24,25)20-16)11-15(22)18-19-17(23)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,18,22)(H,19,23).
What are the key properties of N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]cyclohexanecarbohydrazide?
N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]cyclohexanecarbohydrazide has a molecular weight of 378.45 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]cyclohexanecarbohydrazide is sourced from PubChem (CID 9327325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).