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

C22H26N6O3 — CID 653680

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
SMILESCCCc1cc(N2CCCC(C(=O)NCc3ccc4c(c3)OCO4)C2)n2ncnc2n1
InChIInChI=1S/C22H26N6O3/c1-2-4-17-10-20(28-22(26-17)24-13-25-28)27-8-3-5-16(12-27)21(29)23-11-15-6-7-18-19(9-15)31-14-30-18/h6-7,9-10,13,16H,2-5,8,11-12,14H2,1H3,(H,23,29)
InChIKeyFNUHJPBDKYCKJA-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.34
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide (PubChem CID 653680) 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-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
PubChem CID653680
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
SMILESCCCc1cc(N2CCCC(C(=O)NCc3ccc4c(c3)OCO4)C2)n2ncnc2n1
InChIInChI=1S/C22H26N6O3/c1-2-4-17-10-20(28-22(26-17)24-13-25-28)27-8-3-5-16(12-27)21(29)23-11-15-6-7-18-19(9-15)31-14-30-18/h6-7,9-10,13,16H,2-5,8,11-12,14H2,1H3,(H,23,29)
InChIKeyFNUHJPBDKYCKJA-UHFFFAOYSA-N
XLogP2.34
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide (CID 653680) is N-(1,3-benzodioxol-5-ylmethyl)-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide is CCCc1cc(N2CCCC(C(=O)NCc3ccc4c(c3)OCO4)C2)n2ncnc2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide?
The InChIKey is FNUHJPBDKYCKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-2-4-17-10-20(28-22(26-17)24-13-25-28)27-8-3-5-16(12-27)21(29)23-11-15-6-7-18-19(9-15)31-14-30-18/h6-7,9-10,13,16H,2-5,8,11-12,14H2,1H3,(H,23,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 2.34, 6 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-(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide is sourced from PubChem (CID 653680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).