2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone

C16H19ClN2OS2 — CID 2350970

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc3cc(Cl)ccc3s2)C1
InChIInChI=1S/C16H19ClN2OS2/c1-10-5-11(2)8-19(7-10)15(20)9-21-16-18-13-6-12(17)3-4-14(13)22-16/h3-4,6,10-11H,5,7-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyVAQFJNZRPHUBGS-GHMZBOCLSA-N
MW354.93 g/mol
LogP4.55
Rot. Bonds3

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone (PubChem CID 2350970) has the molecular formula C16H19ClN2OS2 and a molecular weight of 354.93 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
PubChem CID2350970
Molecular FormulaC16H19ClN2OS2
Molecular Weight354.93 g/mol
Exact Mass354.06
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc3cc(Cl)ccc3s2)C1
InChIInChI=1S/C16H19ClN2OS2/c1-10-5-11(2)8-19(7-10)15(20)9-21-16-18-13-6-12(17)3-4-14(13)22-16/h3-4,6,10-11H,5,7-9H2,1-2H3/t10-,11-/m1/s1
InChIKeyVAQFJNZRPHUBGS-GHMZBOCLSA-N
XLogP4.55
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.93
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

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tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
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2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
CID 5111057
N-(1-adamantylmethyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone (CID 2350970) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone is C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc3cc(Cl)ccc3s2)C1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The InChIKey is VAQFJNZRPHUBGS-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H19ClN2OS2/c1-10-5-11(2)8-19(7-10)15(20)9-21-16-18-13-6-12(17)3-4-14(13)22-16/h3-4,6,10-11H,5,7-9H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone has a molecular weight of 354.93 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 2350970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).