2-[4-methyl-5-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl]ethanamine

C20H26N6OS — CID 82569617

IUPAC2-[4-methyl-5-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl]ethanamine
SMILESCc1nc(CCN)sc1-c1nc(-c2ccc(OC3CCN(C)CC3)cc2)n[nH]1
InChIInChI=1S/C20H26N6OS/c1-13-18(28-17(22-13)7-10-21)20-23-19(24-25-20)14-3-5-15(6-4-14)27-16-8-11-26(2)12-9-16/h3-6,16H,7-12,21H2,1-2H3,(H,23,24,25)
InChIKeyFUQHSEBUDVITJF-UHFFFAOYSA-N
MW398.54 g/mol
LogP2.88
Rot. Bonds6

About 2-[4-methyl-5-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl]ethanamine

2-[4-methyl-5-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl]ethanamine (PubChem CID 82569617) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is 2-[4-methyl-5-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[4-methyl-5-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl]ethanamine
PubChem CID82569617
Molecular FormulaC20H26N6OS
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Name2-[4-methyl-5-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl]ethanamine
SMILESCc1nc(CCN)sc1-c1nc(-c2ccc(OC3CCN(C)CC3)cc2)n[nH]1
InChIInChI=1S/C20H26N6OS/c1-13-18(28-17(22-13)7-10-21)20-23-19(24-25-20)14-3-5-15(6-4-14)27-16-8-11-26(2)12-9-16/h3-6,16H,7-12,21H2,1-2H3,(H,23,24,25)
InChIKeyFUQHSEBUDVITJF-UHFFFAOYSA-N
XLogP2.88
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-5-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl]ethanamine?
The IUPAC name of 2-[4-methyl-5-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl]ethanamine (CID 82569617) is 2-[4-methyl-5-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[4-methyl-5-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl]ethanamine?
The canonical SMILES for 2-[4-methyl-5-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl]ethanamine is Cc1nc(CCN)sc1-c1nc(-c2ccc(OC3CCN(C)CC3)cc2)n[nH]1.
What is the InChIKey of 2-[4-methyl-5-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl]ethanamine?
The InChIKey is FUQHSEBUDVITJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS/c1-13-18(28-17(22-13)7-10-21)20-23-19(24-25-20)14-3-5-15(6-4-14)27-16-8-11-26(2)12-9-16/h3-6,16H,7-12,21H2,1-2H3,(H,23,24,25).
What are the key properties of 2-[4-methyl-5-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl]ethanamine?
2-[4-methyl-5-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl]ethanamine has a molecular weight of 398.54 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-5-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl]ethanamine is sourced from PubChem (CID 82569617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).