3-[4-(4-benzylpiperidin-1-yl)-2-oxobutyl]-5-chloro-1,3-benzothiazol-2-one

C23H25ClN2O2S — CID 139886580

IUPAC3-[4-(4-benzylpiperidin-1-yl)-2-oxobutyl]-5-chloro-1,3-benzothiazol-2-one
SMILESO=C(CCN1CCC(Cc2ccccc2)CC1)Cn1c(=O)sc2ccc(Cl)cc21
InChIInChI=1S/C23H25ClN2O2S/c24-19-6-7-22-21(15-19)26(23(28)29-22)16-20(27)10-13-25-11-8-18(9-12-25)14-17-4-2-1-3-5-17/h1-7,15,18H,8-14,16H2
InChIKeyDEFDAOVEXDJNSZ-UHFFFAOYSA-N
MW428.99 g/mol
LogP4.63
Rot. Bonds7

About 3-[4-(4-benzylpiperidin-1-yl)-2-oxobutyl]-5-chloro-1,3-benzothiazol-2-one

3-[4-(4-benzylpiperidin-1-yl)-2-oxobutyl]-5-chloro-1,3-benzothiazol-2-one (PubChem CID 139886580) has the molecular formula C23H25ClN2O2S and a molecular weight of 428.99 g/mol. Its IUPAC name is 3-[4-(4-benzylpiperidin-1-yl)-2-oxobutyl]-5-chloro-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[4-(4-benzylpiperidin-1-yl)-2-oxobutyl]-5-chloro-1,3-benzothiazol-2-one
PubChem CID139886580
Molecular FormulaC23H25ClN2O2S
Molecular Weight428.99 g/mol
Exact Mass428.13
IUPAC Name3-[4-(4-benzylpiperidin-1-yl)-2-oxobutyl]-5-chloro-1,3-benzothiazol-2-one
SMILESO=C(CCN1CCC(Cc2ccccc2)CC1)Cn1c(=O)sc2ccc(Cl)cc21
InChIInChI=1S/C23H25ClN2O2S/c24-19-6-7-22-21(15-19)26(23(28)29-22)16-20(27)10-13-25-11-8-18(9-12-25)14-17-4-2-1-3-5-17/h1-7,15,18H,8-14,16H2
InChIKeyDEFDAOVEXDJNSZ-UHFFFAOYSA-N
XLogP4.63
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-(4-benzylpiperidin-1-yl)-2-oxobutyl]-5-chloro-1,3-benzothiazol-2-one with MolForge

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Related Compounds

5-chloro-3-[2-[4-[(naphthalen-1-ylamino)methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one;hydrochloride
CID 139886595
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
3-(4-benzylpiperidin-1-yl)propanehydrazide
CID 63572694
methyl 3-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 90999176
4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
CID 785748
3-(3-benzylpyrrolidin-1-yl)propanoic acid
CID 119138114
5-[3-(4-benzylpiperidin-1-yl)propanoyl]-6-chloro-1,3-dihydrobenzimidazol-2-one
CID 21465210
2-(4-benzylpiperidin-1-yl)acetamide
CID 6465422
(2R)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-chloroindol-3-yl]acetic acid
CID 51974229
2-(4-benzylpiperidin-1-yl)-5-chloro-1,3-benzothiazole
CID 171988061
1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-[2-(naphthalen-1-ylamino)ethyl]piperidine-4-carboxamide
CID 139886579
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-benzylpiperidin-1-yl)-2-oxobutyl]-5-chloro-1,3-benzothiazol-2-one?
The IUPAC name of 3-[4-(4-benzylpiperidin-1-yl)-2-oxobutyl]-5-chloro-1,3-benzothiazol-2-one (CID 139886580) is 3-[4-(4-benzylpiperidin-1-yl)-2-oxobutyl]-5-chloro-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[4-(4-benzylpiperidin-1-yl)-2-oxobutyl]-5-chloro-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[4-(4-benzylpiperidin-1-yl)-2-oxobutyl]-5-chloro-1,3-benzothiazol-2-one is O=C(CCN1CCC(Cc2ccccc2)CC1)Cn1c(=O)sc2ccc(Cl)cc21.
What is the InChIKey of 3-[4-(4-benzylpiperidin-1-yl)-2-oxobutyl]-5-chloro-1,3-benzothiazol-2-one?
The InChIKey is DEFDAOVEXDJNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2S/c24-19-6-7-22-21(15-19)26(23(28)29-22)16-20(27)10-13-25-11-8-18(9-12-25)14-17-4-2-1-3-5-17/h1-7,15,18H,8-14,16H2.
What are the key properties of 3-[4-(4-benzylpiperidin-1-yl)-2-oxobutyl]-5-chloro-1,3-benzothiazol-2-one?
3-[4-(4-benzylpiperidin-1-yl)-2-oxobutyl]-5-chloro-1,3-benzothiazol-2-one has a molecular weight of 428.99 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-benzylpiperidin-1-yl)-2-oxobutyl]-5-chloro-1,3-benzothiazol-2-one is sourced from PubChem (CID 139886580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).