3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine

C20H31N5S — CID 70712771

IUPAC3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
SMILESCc1ccc(CN2CCCC(c3nnc(CN4CCCCC4)n3C)C2)s1
InChIInChI=1S/C20H31N5S/c1-16-8-9-18(26-16)14-25-12-6-7-17(13-25)20-22-21-19(23(20)2)15-24-10-4-3-5-11-24/h8-9,17H,3-7,10-15H2,1-2H3
InChIKeyVHKUZEPAHFRIHD-UHFFFAOYSA-N
MW373.57 g/mol
LogP3.55
Rot. Bonds5

About 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine

3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine (PubChem CID 70712771) has the molecular formula C20H31N5S and a molecular weight of 373.57 g/mol. Its IUPAC name is 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine.

Molecular Properties

Compound Name3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
PubChem CID70712771
Molecular FormulaC20H31N5S
Molecular Weight373.57 g/mol
Exact Mass373.23
IUPAC Name3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
SMILESCc1ccc(CN2CCCC(c3nnc(CN4CCCCC4)n3C)C2)s1
InChIInChI=1S/C20H31N5S/c1-16-8-9-18(26-16)14-25-12-6-7-17(13-25)20-22-21-19(23(20)2)15-24-10-4-3-5-11-24/h8-9,17H,3-7,10-15H2,1-2H3
InChIKeyVHKUZEPAHFRIHD-UHFFFAOYSA-N
XLogP3.55
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine?
The IUPAC name of 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine (CID 70712771) is 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine.
What is the SMILES notation for 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine?
The canonical SMILES for 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine is Cc1ccc(CN2CCCC(c3nnc(CN4CCCCC4)n3C)C2)s1.
What is the InChIKey of 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine?
The InChIKey is VHKUZEPAHFRIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5S/c1-16-8-9-18(26-16)14-25-12-6-7-17(13-25)20-22-21-19(23(20)2)15-24-10-4-3-5-11-24/h8-9,17H,3-7,10-15H2,1-2H3.
What are the key properties of 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine?
3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine has a molecular weight of 373.57 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine is sourced from PubChem (CID 70712771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).