5-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole

C16H20BrN3OS — CID 133495967

IUPAC5-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CCC(c3ccc(Br)c(C)c3)CC2)n1
InChIInChI=1S/C16H20BrN3OS/c1-11-9-13(3-4-14(11)17)12-5-7-20(8-6-12)16-18-15(10-21-2)19-22-16/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyVVKBKGMLXJZLPV-UHFFFAOYSA-N
MW382.33 g/mol
LogP4.14
Rot. Bonds4

About 5-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole

5-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole (PubChem CID 133495967) has the molecular formula C16H20BrN3OS and a molecular weight of 382.33 g/mol. Its IUPAC name is 5-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
PubChem CID133495967
Molecular FormulaC16H20BrN3OS
Molecular Weight382.33 g/mol
Exact Mass381.05
IUPAC Name5-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole
SMILESCOCc1nsc(N2CCC(c3ccc(Br)c(C)c3)CC2)n1
InChIInChI=1S/C16H20BrN3OS/c1-11-9-13(3-4-14(11)17)12-5-7-20(8-6-12)16-18-15(10-21-2)19-22-16/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyVVKBKGMLXJZLPV-UHFFFAOYSA-N
XLogP4.14
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole (CID 133495967) is 5-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole is COCc1nsc(N2CCC(c3ccc(Br)c(C)c3)CC2)n1.
What is the InChIKey of 5-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole?
The InChIKey is VVKBKGMLXJZLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3OS/c1-11-9-13(3-4-14(11)17)12-5-7-20(8-6-12)16-18-15(10-21-2)19-22-16/h3-4,9,12H,5-8,10H2,1-2H3.
What are the key properties of 5-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole?
5-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole has a molecular weight of 382.33 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-3-(methoxymethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 133495967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).