3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one

C22H26N2OS — CID 67713059

IUPAC3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H26N2OS/c25-22-24(20-10-4-5-11-21(20)26-22)15-7-6-14-23-16-12-19(13-17-23)18-8-2-1-3-9-18/h1-5,8-11,19H,6-7,12-17H2
InChIKeyOAHXJTUGUDYXHC-UHFFFAOYSA-N
MW366.53 g/mol
LogP4.72
Rot. Bonds6

About 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one

3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one (PubChem CID 67713059) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one
PubChem CID67713059
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H26N2OS/c25-22-24(20-10-4-5-11-21(20)26-22)15-7-6-14-23-16-12-19(13-17-23)18-8-2-1-3-9-18/h1-5,8-11,19H,6-7,12-17H2
InChIKeyOAHXJTUGUDYXHC-UHFFFAOYSA-N
XLogP4.72
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one
CID 71817538
3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one
CID 167845189
3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride
CID 71818285
3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one
CID 21424822
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-(4-phenylpiperidin-1-yl)butanamide
CID 162656365
3-[2-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]ethyl]-1,3-benzothiazol-2-one
CID 19437836
2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate
CID 3924477
(Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine
CID 11682970
1-(2-chloroethyl)-4-phenylpiperidine
CID 13195407
4-phenyl-1-(2-phenylethyl)piperidine
CID 54327803
2-[5-(4-phenylpiperidin-1-yl)pentyl]-4,5-dihydro-2-benzazepine-1,3-dione
CID 19813050
N-ethyl-3-(4-phenylpiperidin-1-yl)propan-1-amine
CID 21051144

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one (CID 67713059) is 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1CCCCN1CCC(c2ccccc2)CC1.
What is the InChIKey of 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one?
The InChIKey is OAHXJTUGUDYXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS/c25-22-24(20-10-4-5-11-21(20)26-22)15-7-6-14-23-16-12-19(13-17-23)18-8-2-1-3-9-18/h1-5,8-11,19H,6-7,12-17H2.
What are the key properties of 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one?
3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one has a molecular weight of 366.53 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 67713059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).