2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide

C22H25N3O2S — CID 9389196

IUPAC2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C22H25N3O2S/c1-2-27-18-11-9-17(10-12-18)23-21(26)15-25-13-5-6-16(14-25)22-24-19-7-3-4-8-20(19)28-22/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyJLQFICJUUZVOBK-INIZCTEOSA-N
MW395.53 g/mol
LogP4.51
Rot. Bonds6

About 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 9389196) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID9389196
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C22H25N3O2S/c1-2-27-18-11-9-17(10-12-18)23-21(26)15-25-13-5-6-16(14-25)22-24-19-7-3-4-8-20(19)28-22/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H,23,26)/t16-/m0/s1
InChIKeyJLQFICJUUZVOBK-INIZCTEOSA-N
XLogP4.51
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetylphenyl)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9389184
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
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9389340
2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 17437438
3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide
CID 8679962
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide
CID 9377990
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9377874
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-(2,3-dimethylphenyl)acetamide
CID 9388707
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-methylbutyl)acetamide
CID 9389521

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide (CID 9389196) is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)cc1.
What is the InChIKey of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is JLQFICJUUZVOBK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-2-27-18-11-9-17(10-12-18)23-21(26)15-25-13-5-6-16(14-25)22-24-19-7-3-4-8-20(19)28-22/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H,23,26)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide?
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 395.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 9389196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).