2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide

C22H24ClN3OS — CID 8652541

IUPAC2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)CN1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H24ClN3OS/c1-25(13-16-6-4-8-18(23)12-16)21(27)15-26-11-5-7-17(14-26)22-24-19-9-2-3-10-20(19)28-22/h2-4,6,8-10,12,17H,5,7,11,13-15H2,1H3/t17-/m1/s1
InChIKeyCBPPHXMKGPNQGO-QGZVFWFLSA-N
MW413.97 g/mol
LogP4.79
Rot. Bonds5

About 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide

2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide (PubChem CID 8652541) has the molecular formula C22H24ClN3OS and a molecular weight of 413.97 g/mol. Its IUPAC name is 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide
PubChem CID8652541
Molecular FormulaC22H24ClN3OS
Molecular Weight413.97 g/mol
Exact Mass413.13
IUPAC Name2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)CN1CCC[C@@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C22H24ClN3OS/c1-25(13-16-6-4-8-18(23)12-16)21(27)15-26-11-5-7-17(14-26)22-24-19-9-2-3-10-20(19)28-22/h2-4,6,8-10,12,17H,5,7,11,13-15H2,1H3/t17-/m1/s1
InChIKeyCBPPHXMKGPNQGO-QGZVFWFLSA-N
XLogP4.79
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 9389084
2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
CID 9388635
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9388960
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 9013099
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 9389528
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8680278
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9388719
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9388195
(3S)-1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-3-carboxamide
CID 8545686
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-methylbutyl)acetamide
CID 9389521
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9388707
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide
CID 9377990

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide (CID 8652541) is 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide is CN(Cc1cccc(Cl)c1)C(=O)CN1CCC[C@@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide?
The InChIKey is CBPPHXMKGPNQGO-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24ClN3OS/c1-25(13-16-6-4-8-18(23)12-16)21(27)15-26-11-5-7-17(14-26)22-24-19-9-2-3-10-20(19)28-22/h2-4,6,8-10,12,17H,5,7,11,13-15H2,1H3/t17-/m1/s1.
What are the key properties of 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide?
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide has a molecular weight of 413.97 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 8652541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).