3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-cyclohexylcarbamate

C17H22N2O3S — CID 10520731

IUPAC3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)OCCCn1sc2ccccc2c1=O
InChIInChI=1S/C17H22N2O3S/c20-16-14-9-4-5-10-15(14)23-19(16)11-6-12-22-17(21)18-13-7-2-1-3-8-13/h4-5,9-10,13H,1-3,6-8,11-12H2,(H,18,21)
InChIKeyYPAXAZDJQXLUEV-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.51
Rot. Bonds5

About 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-cyclohexylcarbamate

3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-cyclohexylcarbamate (PubChem CID 10520731) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-cyclohexylcarbamate.

Molecular Properties

Compound Name3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-cyclohexylcarbamate
PubChem CID10520731
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)OCCCn1sc2ccccc2c1=O
InChIInChI=1S/C17H22N2O3S/c20-16-14-9-4-5-10-15(14)23-19(16)11-6-12-22-17(21)18-13-7-2-1-3-8-13/h4-5,9-10,13H,1-3,6-8,11-12H2,(H,18,21)
InChIKeyYPAXAZDJQXLUEV-UHFFFAOYSA-N
XLogP3.51
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxo-1,2-benzothiazol-2-yl)ethyl N-cyclohexylcarbamate
CID 10567726
3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-butylcarbamate
CID 10828631
2-[2-(cycloheptylamino)ethyl]-1,2-benzothiazol-3-one
CID 115306831
3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-(3-chlorophenyl)carbamate
CID 10570673
3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid
CID 175808248
5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid
CID 81435344
3-(cyclohexylcarbamoyloxy)propane-1-sulfonic acid
CID 118371123
2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one
CID 104549606
4-(4-methylphenyl)butyl N-cyclohexylcarbamate
CID 90359705
octadecyl N-cyclohexylcarbamate
CID 70449091
[2-(cyclooctylamino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325185
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-cyclohexylcarbamate?
The IUPAC name of 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-cyclohexylcarbamate (CID 10520731) is 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-cyclohexylcarbamate.
What is the SMILES notation for 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-cyclohexylcarbamate?
The canonical SMILES for 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-cyclohexylcarbamate is O=C(NC1CCCCC1)OCCCn1sc2ccccc2c1=O.
What is the InChIKey of 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-cyclohexylcarbamate?
The InChIKey is YPAXAZDJQXLUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c20-16-14-9-4-5-10-15(14)23-19(16)11-6-12-22-17(21)18-13-7-2-1-3-8-13/h4-5,9-10,13H,1-3,6-8,11-12H2,(H,18,21).
What are the key properties of 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-cyclohexylcarbamate?
3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-cyclohexylcarbamate has a molecular weight of 334.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,2-benzothiazol-2-yl)propyl N-cyclohexylcarbamate is sourced from PubChem (CID 10520731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).