N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide

C22H26N6O3 — CID 648813

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
SMILESCCc1c(C)nc2ncnn2c1N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H26N6O3/c1-3-17-14(2)26-22-24-12-25-28(22)21(17)27-8-6-16(7-9-27)20(29)23-11-15-4-5-18-19(10-15)31-13-30-18/h4-5,10,12,16H,3,6-9,11,13H2,1-2H3,(H,23,29)
InChIKeyWRYAJQBJVUBMSE-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.26
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide (PubChem CID 648813) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
PubChem CID648813
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide
SMILESCCc1c(C)nc2ncnn2c1N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H26N6O3/c1-3-17-14(2)26-22-24-12-25-28(22)21(17)27-8-6-16(7-9-27)20(29)23-11-15-4-5-18-19(10-15)31-13-30-18/h4-5,10,12,16H,3,6-9,11,13H2,1-2H3,(H,23,29)
InChIKeyWRYAJQBJVUBMSE-UHFFFAOYSA-N
XLogP2.26
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester
CID 10390369
methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 16116169
Ret-IN-3
CID 146018674
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16114993
4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16115898
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-methyl-2-piperazineacetamide
CID 16115900
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-[(methylamino)carbonyl]-2-piperazineacetamide
CID 16114992
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(3-methylbutyl)-2-piperazineacetamide
CID 16115112
2-((R)-4-(2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl)-1-isobutyrylpiperazin-2-yl)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 16115744
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R)-1-(6-ethyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-2-yl]acetamide
CID 16115746
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 16116043
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-yl]acetamide
CID 16116562

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide (CID 648813) is N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide is CCc1c(C)nc2ncnn2c1N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
The InChIKey is WRYAJQBJVUBMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-3-17-14(2)26-22-24-12-25-28(22)21(17)27-8-6-16(7-9-27)20(29)23-11-15-4-5-18-19(10-15)31-13-30-18/h4-5,10,12,16H,3,6-9,11,13H2,1-2H3,(H,23,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide is sourced from PubChem (CID 648813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).