3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one

C21H20Cl2N2O2S — CID 19437836

IUPAC3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CCN(CCn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C21H20Cl2N2O2S/c22-16-6-5-15(13-17(16)23)20(26)14-7-9-24(10-8-14)11-12-25-18-3-1-2-4-19(18)28-21(25)27/h1-6,13-14H,7-12H2
InChIKeyQEWKCOZLFHUCHT-UHFFFAOYSA-N
MW435.38 g/mol
LogP4.96
Rot. Bonds5

About 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one

3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one (PubChem CID 19437836) has the molecular formula C21H20Cl2N2O2S and a molecular weight of 435.38 g/mol. Its IUPAC name is 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one
PubChem CID19437836
Molecular FormulaC21H20Cl2N2O2S
Molecular Weight435.38 g/mol
Exact Mass434.06
IUPAC Name3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CCN(CCn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C21H20Cl2N2O2S/c22-16-6-5-15(13-17(16)23)20(26)14-7-9-24(10-8-14)11-12-25-18-3-1-2-4-19(18)28-21(25)27/h1-6,13-14H,7-12H2
InChIKeyQEWKCOZLFHUCHT-UHFFFAOYSA-N
XLogP4.96
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one
CID 21424822
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-hydroxy-1,3-benzothiazol-2-one
CID 19437850
1-[(3,4-dichlorophenyl)methyl]-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzimidazol-2-one
CID 18780682
3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one
CID 67713059
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-one
CID 19437793
3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one
CID 71817538
3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one
CID 25196534
3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one
CID 167845189
cyclopropyl-(3,4-dichlorophenyl)methanone
CID 19806646
1-(3,4-dichlorophenyl)-3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-methylbenzimidazol-2-one
CID 139758792
3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-6-(3,4-dichlorobenzoyl)-1,3-benzothiazol-2-one
CID 171827367
6-(4-morpholin-4-ylbutyl)-3-[2-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one
CID 19437812

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one (CID 19437836) is 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one is O=C(c1ccc(Cl)c(Cl)c1)C1CCN(CCn2c(=O)sc3ccccc32)CC1.
What is the InChIKey of 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one?
The InChIKey is QEWKCOZLFHUCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2S/c22-16-6-5-15(13-17(16)23)20(26)14-7-9-24(10-8-14)11-12-25-18-3-1-2-4-19(18)28-21(25)27/h1-6,13-14H,7-12H2.
What are the key properties of 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one?
3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one has a molecular weight of 435.38 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 19437836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).