2-[2-(cycloheptylamino)ethyl]-1,2-benzothiazol-3-one

C16H22N2OS — CID 115306831

IUPAC2-[2-(cycloheptylamino)ethyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1CCNC1CCCCCC1
InChIInChI=1S/C16H22N2OS/c19-16-14-9-5-6-10-15(14)20-18(16)12-11-17-13-7-3-1-2-4-8-13/h5-6,9-10,13,17H,1-4,7-8,11-12H2
InChIKeyXLARIRXNQRRSGS-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.38
Rot. Bonds4

About 2-[2-(cycloheptylamino)ethyl]-1,2-benzothiazol-3-one

2-[2-(cycloheptylamino)ethyl]-1,2-benzothiazol-3-one (PubChem CID 115306831) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-[2-(cycloheptylamino)ethyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(cycloheptylamino)ethyl]-1,2-benzothiazol-3-one
PubChem CID115306831
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name2-[2-(cycloheptylamino)ethyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1CCNC1CCCCCC1
InChIInChI=1S/C16H22N2OS/c19-16-14-9-5-6-10-15(14)20-18(16)12-11-17-13-7-3-1-2-4-8-13/h5-6,9-10,13,17H,1-4,7-8,11-12H2
InChIKeyXLARIRXNQRRSGS-UHFFFAOYSA-N
XLogP3.38
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-cyclohexylcarbamate
CID 10520731
5-[2-(cycloheptylamino)ethyl]thieno[3,2-c]pyridin-4-one
CID 115912101
2-(2-piperidin-4-yloxyethyl)-1,2-benzothiazol-3-one
CID 81435043
5-[3-(cyclohexylamino)propyl]thieno[3,2-c]pyridin-4-one
CID 115912118
3-(3-oxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid
CID 175808248
2-[(3-hydroxycyclohexyl)methyl]-1,2-benzothiazol-3-one
CID 114147581
5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid
CID 81435344
1-[3-(cyclopentylamino)propyl]cinnolin-4-one
CID 62566372
2-(2-amino-2-ethylbutyl)-1,2-benzothiazol-3-one
CID 115306386
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-1,2-benzothiazol-2-yl)propanamide
CID 45491341
1-[2-(cyclohexylamino)ethyl]quinoxalin-2-one
CID 62562469

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cycloheptylamino)ethyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(cycloheptylamino)ethyl]-1,2-benzothiazol-3-one (CID 115306831) is 2-[2-(cycloheptylamino)ethyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(cycloheptylamino)ethyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(cycloheptylamino)ethyl]-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1CCNC1CCCCCC1.
What is the InChIKey of 2-[2-(cycloheptylamino)ethyl]-1,2-benzothiazol-3-one?
The InChIKey is XLARIRXNQRRSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c19-16-14-9-5-6-10-15(14)20-18(16)12-11-17-13-7-3-1-2-4-8-13/h5-6,9-10,13,17H,1-4,7-8,11-12H2.
What are the key properties of 2-[2-(cycloheptylamino)ethyl]-1,2-benzothiazol-3-one?
2-[2-(cycloheptylamino)ethyl]-1,2-benzothiazol-3-one has a molecular weight of 290.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cycloheptylamino)ethyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 115306831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).