2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone

C16H20N2O2S2 — CID 23737671

IUPAC2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCCOc1ccc2nc(SCC(=O)N3CCCCC3)sc2c1
InChIInChI=1S/C16H20N2O2S2/c1-2-20-12-6-7-13-14(10-12)22-16(17-13)21-11-15(19)18-8-4-3-5-9-18/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyGPJQTNIDEVQELS-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.80
Rot. Bonds5

About 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone

2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 23737671) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
PubChem CID23737671
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCCOc1ccc2nc(SCC(=O)N3CCCCC3)sc2c1
InChIInChI=1S/C16H20N2O2S2/c1-2-20-12-6-7-13-14(10-12)22-16(17-13)21-11-15(19)18-8-4-3-5-9-18/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyGPJQTNIDEVQELS-UHFFFAOYSA-N
XLogP3.80
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 7539057
4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 1321404
6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 23770086
N-(3,5-dimethoxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23847341
[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 6625002
N-(4-chlorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3657089
2-(2-amino-5-ethoxyphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 79526927
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide
CID 17325085
ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 71296717
methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate
CID 17368558
3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea
CID 15005970

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 23737671) is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone is CCOc1ccc2nc(SCC(=O)N3CCCCC3)sc2c1.
What is the InChIKey of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is GPJQTNIDEVQELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-2-20-12-6-7-13-14(10-12)22-16(17-13)21-11-15(19)18-8-4-3-5-9-18/h6-7,10H,2-5,8-9,11H2,1H3.
What are the key properties of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone?
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 336.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 23737671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).