2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]acetamide

C21H22ClN3OS2 — CID 10928173

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NC1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H22ClN3OS2/c22-16-5-3-4-15(12-16)13-25-10-8-17(9-11-25)23-20(26)14-27-21-24-18-6-1-2-7-19(18)28-21/h1-7,12,17H,8-11,13-14H2,(H,23,26)
InChIKeyZOSLWYPGKZWGQK-UHFFFAOYSA-N
MW432.01 g/mol
LogP4.82
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]acetamide (PubChem CID 10928173) has the molecular formula C21H22ClN3OS2 and a molecular weight of 432.01 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]acetamide
PubChem CID10928173
Molecular FormulaC21H22ClN3OS2
Molecular Weight432.01 g/mol
Exact Mass431.09
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NC1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H22ClN3OS2/c22-16-5-3-4-15(12-16)13-25-10-8-17(9-11-25)23-20(26)14-27-21-24-18-6-1-2-7-19(18)28-21/h1-7,12,17H,8-11,13-14H2,(H,23,26)
InChIKeyZOSLWYPGKZWGQK-UHFFFAOYSA-N
XLogP4.82
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.01
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]acetamide (CID 10928173) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]acetamide is O=C(CSc1nc2ccccc2s1)NC1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]acetamide?
The InChIKey is ZOSLWYPGKZWGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS2/c22-16-5-3-4-15(12-16)13-25-10-8-17(9-11-25)23-20(26)14-27-21-24-18-6-1-2-7-19(18)28-21/h1-7,12,17H,8-11,13-14H2,(H,23,26).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]acetamide has a molecular weight of 432.01 g/mol, XLogP of 4.82, 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-[(3-chlorophenyl)methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 10928173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).