6-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole

C17H16Cl2N4O3S — CID 133363083

IUPAC6-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESO=[N+]([O-])c1c(N2CCC(OCc3ccc(Cl)c(Cl)c3)CC2)nc2sccn12
InChIInChI=1S/C17H16Cl2N4O3S/c18-13-2-1-11(9-14(13)19)10-26-12-3-5-21(6-4-12)15-16(23(24)25)22-7-8-27-17(22)20-15/h1-2,7-9,12H,3-6,10H2
InChIKeyJIEZLZSDPBBXEC-UHFFFAOYSA-N
MW427.31 g/mol
LogP4.80
Rot. Bonds5

About 6-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole

6-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole (PubChem CID 133363083) has the molecular formula C17H16Cl2N4O3S and a molecular weight of 427.31 g/mol. Its IUPAC name is 6-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
PubChem CID133363083
Molecular FormulaC17H16Cl2N4O3S
Molecular Weight427.31 g/mol
Exact Mass426.03
IUPAC Name6-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
SMILESO=[N+]([O-])c1c(N2CCC(OCc3ccc(Cl)c(Cl)c3)CC2)nc2sccn12
InChIInChI=1S/C17H16Cl2N4O3S/c18-13-2-1-11(9-14(13)19)10-26-12-3-5-21(6-4-12)15-16(23(24)25)22-7-8-27-17(22)20-15/h1-2,7-9,12H,3-6,10H2
InChIKeyJIEZLZSDPBBXEC-UHFFFAOYSA-N
XLogP4.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 6-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole (CID 133363083) is 6-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 6-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 6-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole is O=[N+]([O-])c1c(N2CCC(OCc3ccc(Cl)c(Cl)c3)CC2)nc2sccn12.
What is the InChIKey of 6-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
The InChIKey is JIEZLZSDPBBXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O3S/c18-13-2-1-11(9-14(13)19)10-26-12-3-5-21(6-4-12)15-16(23(24)25)22-7-8-27-17(22)20-15/h1-2,7-9,12H,3-6,10H2.
What are the key properties of 6-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole?
6-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole has a molecular weight of 427.31 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 133363083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).