6-[4-(2,3-dichlorophenoxy)piperidin-1-yl]-1,3-benzothiazole

C18H16Cl2N2OS — CID 174513026

IUPAC6-[4-(2,3-dichlorophenoxy)piperidin-1-yl]-1,3-benzothiazole
SMILESClc1cccc(OC2CCN(c3ccc4ncsc4c3)CC2)c1Cl
InChIInChI=1S/C18H16Cl2N2OS/c19-14-2-1-3-16(18(14)20)23-13-6-8-22(9-7-13)12-4-5-15-17(10-12)24-11-21-15/h1-5,10-11,13H,6-9H2
InChIKeyISWWFPXVRADXAQ-UHFFFAOYSA-N
MW379.31 g/mol
LogP5.65
Rot. Bonds3

About 6-[4-(2,3-dichlorophenoxy)piperidin-1-yl]-1,3-benzothiazole

6-[4-(2,3-dichlorophenoxy)piperidin-1-yl]-1,3-benzothiazole (PubChem CID 174513026) has the molecular formula C18H16Cl2N2OS and a molecular weight of 379.31 g/mol. Its IUPAC name is 6-[4-(2,3-dichlorophenoxy)piperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[4-(2,3-dichlorophenoxy)piperidin-1-yl]-1,3-benzothiazole
PubChem CID174513026
Molecular FormulaC18H16Cl2N2OS
Molecular Weight379.31 g/mol
Exact Mass378.04
IUPAC Name6-[4-(2,3-dichlorophenoxy)piperidin-1-yl]-1,3-benzothiazole
SMILESClc1cccc(OC2CCN(c3ccc4ncsc4c3)CC2)c1Cl
InChIInChI=1S/C18H16Cl2N2OS/c19-14-2-1-3-16(18(14)20)23-13-6-8-22(9-7-13)12-4-5-15-17(10-12)24-11-21-15/h1-5,10-11,13H,6-9H2
InChIKeyISWWFPXVRADXAQ-UHFFFAOYSA-N
XLogP5.65
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.31
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,3-dichlorophenoxy)piperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-[4-(2,3-dichlorophenoxy)piperidin-1-yl]-1,3-benzothiazole (CID 174513026) is 6-[4-(2,3-dichlorophenoxy)piperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-[4-(2,3-dichlorophenoxy)piperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-[4-(2,3-dichlorophenoxy)piperidin-1-yl]-1,3-benzothiazole is Clc1cccc(OC2CCN(c3ccc4ncsc4c3)CC2)c1Cl.
What is the InChIKey of 6-[4-(2,3-dichlorophenoxy)piperidin-1-yl]-1,3-benzothiazole?
The InChIKey is ISWWFPXVRADXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2OS/c19-14-2-1-3-16(18(14)20)23-13-6-8-22(9-7-13)12-4-5-15-17(10-12)24-11-21-15/h1-5,10-11,13H,6-9H2.
What are the key properties of 6-[4-(2,3-dichlorophenoxy)piperidin-1-yl]-1,3-benzothiazole?
6-[4-(2,3-dichlorophenoxy)piperidin-1-yl]-1,3-benzothiazole has a molecular weight of 379.31 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,3-dichlorophenoxy)piperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 174513026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).