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

C21H21Cl2N3OS2 — CID 11037958

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H21Cl2N3OS2/c22-16-6-5-14(11-17(16)23)12-26-9-7-15(8-10-26)24-20(27)13-28-21-25-18-3-1-2-4-19(18)29-21/h1-6,11,15H,7-10,12-13H2,(H,24,27)
InChIKeyBFHKONATEMTJLB-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.48
Rot. Bonds6

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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide (PubChem CID 11037958) has the molecular formula C21H21Cl2N3OS2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
PubChem CID11037958
Molecular FormulaC21H21Cl2N3OS2
Molecular Weight466.46 g/mol
Exact Mass465.05
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H21Cl2N3OS2/c22-16-6-5-14(11-17(16)23)12-26-9-7-15(8-10-26)24-20(27)13-28-21-25-18-3-1-2-4-19(18)29-21/h1-6,11,15H,7-10,12-13H2,(H,24,27)
InChIKeyBFHKONATEMTJLB-UHFFFAOYSA-N
XLogP5.48
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.48
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-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide (CID 11037958) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide is O=C(CSc1nc2ccccc2s1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide?
The InChIKey is BFHKONATEMTJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3OS2/c22-16-6-5-14(11-17(16)23)12-26-9-7-15(8-10-26)24-20(27)13-28-21-25-18-3-1-2-4-19(18)29-21/h1-6,11,15H,7-10,12-13H2,(H,24,27).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide has a molecular weight of 466.46 g/mol, XLogP of 5.48, 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-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 11037958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).