3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide

C16H22N4O3S — CID 1131936

IUPAC3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
SMILESNN(CCC(=O)NC1CCCCC1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H22N4O3S/c17-20(11-10-15(21)18-12-6-2-1-3-7-12)16-13-8-4-5-9-14(13)24(22,23)19-16/h4-5,8-9,12H,1-3,6-7,10-11,17H2,(H,18,21)
InChIKeyFCAAQYALSRZFGW-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.15
Rot. Bonds4

About 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide

3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide (PubChem CID 1131936) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
PubChem CID1131936
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
SMILESNN(CCC(=O)NC1CCCCC1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H22N4O3S/c17-20(11-10-15(21)18-12-6-2-1-3-7-12)16-13-8-4-5-9-14(13)24(22,23)19-16/h4-5,8-9,12H,1-3,6-7,10-11,17H2,(H,18,21)
InChIKeyFCAAQYALSRZFGW-UHFFFAOYSA-N
XLogP1.15
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide?
The IUPAC name of 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide (CID 1131936) is 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide?
The canonical SMILES for 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide is NN(CCC(=O)NC1CCCCC1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide?
The InChIKey is FCAAQYALSRZFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c17-20(11-10-15(21)18-12-6-2-1-3-7-12)16-13-8-4-5-9-14(13)24(22,23)19-16/h4-5,8-9,12H,1-3,6-7,10-11,17H2,(H,18,21).
What are the key properties of 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide?
3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide has a molecular weight of 350.44 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 1131936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).