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

C18H30N6O2 — CID 70777373

IUPAC4-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide
SMILESCn1c(CN2CCCCC2)nnc1C1CCCN(C(=O)CCC(N)=O)C1
InChIInChI=1S/C18H30N6O2/c1-22-16(13-23-9-3-2-4-10-23)20-21-18(22)14-6-5-11-24(12-14)17(26)8-7-15(19)25/h14H,2-13H2,1H3,(H2,19,25)
InChIKeyNHSGWYXDJSGYST-UHFFFAOYSA-N
MW362.48 g/mol
LogP0.77
Rot. Bonds6

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

4-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide (PubChem CID 70777373) has the molecular formula C18H30N6O2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide
PubChem CID70777373
Molecular FormulaC18H30N6O2
Molecular Weight362.48 g/mol
Exact Mass362.24
IUPAC Name4-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide
SMILESCn1c(CN2CCCCC2)nnc1C1CCCN(C(=O)CCC(N)=O)C1
InChIInChI=1S/C18H30N6O2/c1-22-16(13-23-9-3-2-4-10-23)20-21-18(22)14-6-5-11-24(12-14)17(26)8-7-15(19)25/h14H,2-13H2,1H3,(H2,19,25)
InChIKeyNHSGWYXDJSGYST-UHFFFAOYSA-N
XLogP0.77
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide?
The IUPAC name of 4-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide (CID 70777373) is 4-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide?
The canonical SMILES for 4-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide is Cn1c(CN2CCCCC2)nnc1C1CCCN(C(=O)CCC(N)=O)C1.
What is the InChIKey of 4-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide?
The InChIKey is NHSGWYXDJSGYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O2/c1-22-16(13-23-9-3-2-4-10-23)20-21-18(22)14-6-5-11-24(12-14)17(26)8-7-15(19)25/h14H,2-13H2,1H3,(H2,19,25).
What are the key properties of 4-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide?
4-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide has a molecular weight of 362.48 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 70777373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).