2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-benzylpiperidin-4-yl)acetamide

C21H23N3OS2 — CID 10000888

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-benzylpiperidin-4-yl)acetamide
SMILESO=C(CSc1nc2ccccc2s1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H23N3OS2/c25-20(15-26-21-23-18-8-4-5-9-19(18)27-21)22-17-10-12-24(13-11-17)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,22,25)
InChIKeyLHFVURFEDUAKJQ-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.17
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-benzylpiperidin-4-yl)acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-benzylpiperidin-4-yl)acetamide (PubChem CID 10000888) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-benzylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-benzylpiperidin-4-yl)acetamide
PubChem CID10000888
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-benzylpiperidin-4-yl)acetamide
SMILESO=C(CSc1nc2ccccc2s1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H23N3OS2/c25-20(15-26-21-23-18-8-4-5-9-19(18)27-21)22-17-10-12-24(13-11-17)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,22,25)
InChIKeyLHFVURFEDUAKJQ-UHFFFAOYSA-N
XLogP4.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-benzylpiperidin-4-yl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-benzylpiperidin-4-yl)acetamide (CID 10000888) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-benzylpiperidin-4-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-benzylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-benzylpiperidin-4-yl)acetamide is O=C(CSc1nc2ccccc2s1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-benzylpiperidin-4-yl)acetamide?
The InChIKey is LHFVURFEDUAKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c25-20(15-26-21-23-18-8-4-5-9-19(18)27-21)22-17-10-12-24(13-11-17)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,22,25).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-benzylpiperidin-4-yl)acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-benzylpiperidin-4-yl)acetamide has a molecular weight of 397.57 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1-benzylpiperidin-4-yl)acetamide is sourced from PubChem (CID 10000888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).