2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone

C21H29N3OS — CID 1429688

IUPAC2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)CN1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H29N3OS/c1-15-6-5-7-16(2)24(15)20(25)14-23-12-10-17(11-13-23)21-22-18-8-3-4-9-19(18)26-21/h3-4,8-9,15-17H,5-7,10-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyJMNLJLBWBNJKKS-HZPDHXFCSA-N
MW371.55 g/mol
LogP4.27
Rot. Bonds3

About 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 1429688) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID1429688
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)CN1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H29N3OS/c1-15-6-5-7-16(2)24(15)20(25)14-23-12-10-17(11-13-23)21-22-18-8-3-4-9-19(18)26-21/h3-4,8-9,15-17H,5-7,10-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyJMNLJLBWBNJKKS-HZPDHXFCSA-N
XLogP4.27
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8693532
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1429633
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9337460
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 4825491
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-butylacetamide
CID 31480507
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,6-dimethoxyphenyl)acetamide
CID 1429727
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylphenyl)acetamide
CID 9337529
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-ol
CID 110931478
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 1437008
1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8623665
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 9336826
2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 112789782

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (CID 1429688) is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is C[C@@H]1CCC[C@@H](C)N1C(=O)CN1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is JMNLJLBWBNJKKS-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-15-6-5-7-16(2)24(15)20(25)14-23-12-10-17(11-13-23)21-22-18-8-3-4-9-19(18)26-21/h3-4,8-9,15-17H,5-7,10-14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 371.55 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 1429688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).