6-(cyclopropanecarbonyl)-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one

C18H22N2O2S — CID 58386773

IUPAC6-(cyclopropanecarbonyl)-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one
SMILESO=C(c1ccc2c(c1)sc(=O)n2CCN1CCCCC1)C1CC1
InChIInChI=1S/C18H22N2O2S/c21-17(13-4-5-13)14-6-7-15-16(12-14)23-18(22)20(15)11-10-19-8-2-1-3-9-19/h6-7,12-13H,1-5,8-11H2
InChIKeyXDJFUQWFETYYAN-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.14
Rot. Bonds5

About 6-(cyclopropanecarbonyl)-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one

6-(cyclopropanecarbonyl)-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one (PubChem CID 58386773) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 6-(cyclopropanecarbonyl)-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-(cyclopropanecarbonyl)-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one
PubChem CID58386773
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name6-(cyclopropanecarbonyl)-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one
SMILESO=C(c1ccc2c(c1)sc(=O)n2CCN1CCCCC1)C1CC1
InChIInChI=1S/C18H22N2O2S/c21-17(13-4-5-13)14-6-7-15-16(12-14)23-18(22)20(15)11-10-19-8-2-1-3-9-19/h6-7,12-13H,1-5,8-11H2
InChIKeyXDJFUQWFETYYAN-UHFFFAOYSA-N
XLogP3.14
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2(3H)-Benzothiazolone, 6-(1-oxopropyl)-3-[3-(1-piperidinyl)propyl]-
CID 10382125
6-Benzoylbenzothiazolin-2-one
CID 131583
3-(2-Piperidin-1-yl-ethyl)-6-propionyl-3H-benzothiazol-2-one
CID 473073
3-[2-(Azepan-1-yl)ethyl]-6-propanoyl-1,3-benzothiazol-2-one
CID 59630043
3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-6-(4-morpholin-4-yl-butyl)-3H-benzothiazol-2-one
CID 15228924
3-(2-Dimethylamino-ethyl)-6-pentanoyl-3H-benzothiazol-2-one
CID 10614630
3,6-Dipropionyl-3H-benzothiazol-2-one
CID 10635279
6-Propionyl-3-(2-pyrrolidin-1-yl-ethyl)-3H-benzothiazol-2-one
CID 10828366
6-Benzoyl-3-(2-pyrrolidin-1-yl-ethyl)-3H-benzothiazol-2-one
CID 11792320
3-[3-(Azepan-1-yl)propyl]-6-propanoyl-1,3-benzothiazol-2-one
CID 71817844
3-[4-(Azepan-1-yl)butyl]-6-propanoyl-1,3-benzothiazol-2-one
CID 71817845
3-[5-(Azepan-1-yl)pentyl]-6-propanoyl-1,3-benzothiazol-2-one
CID 71817846

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonyl)-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one?
The IUPAC name of 6-(cyclopropanecarbonyl)-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one (CID 58386773) is 6-(cyclopropanecarbonyl)-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-(cyclopropanecarbonyl)-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 6-(cyclopropanecarbonyl)-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one is O=C(c1ccc2c(c1)sc(=O)n2CCN1CCCCC1)C1CC1.
What is the InChIKey of 6-(cyclopropanecarbonyl)-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one?
The InChIKey is XDJFUQWFETYYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c21-17(13-4-5-13)14-6-7-15-16(12-14)23-18(22)20(15)11-10-19-8-2-1-3-9-19/h6-7,12-13H,1-5,8-11H2.
What are the key properties of 6-(cyclopropanecarbonyl)-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one?
6-(cyclopropanecarbonyl)-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one has a molecular weight of 330.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropanecarbonyl)-3-(2-piperidin-1-ylethyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 58386773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).