N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazol-5-yl]-1,3,4-oxadiazol-2-amine

C20H19N7O3 — CID 46889304

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazol-5-yl]-1,3,4-oxadiazol-2-amine
SMILESCn1ncc(NCc2cccnc2)c1-c1nnc(Nc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C20H19N7O3/c1-27-18(15(12-23-27)22-11-13-3-2-6-21-10-13)19-25-26-20(30-19)24-14-4-5-16-17(9-14)29-8-7-28-16/h2-6,9-10,12,22H,7-8,11H2,1H3,(H,24,26)
InChIKeyJANBDSCPKHBVBN-UHFFFAOYSA-N
MW405.42 g/mol
LogP2.99
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazol-5-yl]-1,3,4-oxadiazol-2-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazol-5-yl]-1,3,4-oxadiazol-2-amine (PubChem CID 46889304) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazol-5-yl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazol-5-yl]-1,3,4-oxadiazol-2-amine
PubChem CID46889304
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazol-5-yl]-1,3,4-oxadiazol-2-amine
SMILESCn1ncc(NCc2cccnc2)c1-c1nnc(Nc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C20H19N7O3/c1-27-18(15(12-23-27)22-11-13-3-2-6-21-10-13)19-25-26-20(30-19)24-14-4-5-16-17(9-14)29-8-7-28-16/h2-6,9-10,12,22H,7-8,11H2,1H3,(H,24,26)
InChIKeyJANBDSCPKHBVBN-UHFFFAOYSA-N
XLogP2.99
TPSA112.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazol-5-yl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazol-5-yl]-1,3,4-oxadiazol-2-amine (CID 46889304) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazol-5-yl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazol-5-yl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazol-5-yl]-1,3,4-oxadiazol-2-amine is Cn1ncc(NCc2cccnc2)c1-c1nnc(Nc2ccc3c(c2)OCCO3)o1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazol-5-yl]-1,3,4-oxadiazol-2-amine?
The InChIKey is JANBDSCPKHBVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3/c1-27-18(15(12-23-27)22-11-13-3-2-6-21-10-13)19-25-26-20(30-19)24-14-4-5-16-17(9-14)29-8-7-28-16/h2-6,9-10,12,22H,7-8,11H2,1H3,(H,24,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazol-5-yl]-1,3,4-oxadiazol-2-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazol-5-yl]-1,3,4-oxadiazol-2-amine has a molecular weight of 405.42 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-methyl-4-(pyridin-3-ylmethylamino)pyrazol-5-yl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 46889304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).