N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-6-methylpyridine-3-carboxamide

C22H19N5O4 — CID 91888402

IUPACN-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCCn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)cn1
InChIInChI=1S/C22H19N5O4/c1-14-4-5-16(12-24-14)21(28)23-8-10-27-9-2-3-17(27)22-25-20(26-31-22)15-6-7-18-19(11-15)30-13-29-18/h2-7,9,11-12H,8,10,13H2,1H3,(H,23,28)
InChIKeyMQLOAVFMKDMRFM-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.07
Rot. Bonds6

About N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-6-methylpyridine-3-carboxamide

N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-6-methylpyridine-3-carboxamide (PubChem CID 91888402) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-6-methylpyridine-3-carboxamide
PubChem CID91888402
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC NameN-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCCn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)cn1
InChIInChI=1S/C22H19N5O4/c1-14-4-5-16(12-24-14)21(28)23-8-10-27-9-2-3-17(27)22-25-20(26-31-22)15-6-7-18-19(11-15)30-13-29-18/h2-7,9,11-12H,8,10,13H2,1H3,(H,23,28)
InChIKeyMQLOAVFMKDMRFM-UHFFFAOYSA-N
XLogP3.07
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-6-methylpyridine-3-carboxamide (CID 91888402) is N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)NCCn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)cn1.
What is the InChIKey of N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-6-methylpyridine-3-carboxamide?
The InChIKey is MQLOAVFMKDMRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-14-4-5-16(12-24-14)21(28)23-8-10-27-9-2-3-17(27)22-25-20(26-31-22)15-6-7-18-19(11-15)30-13-29-18/h2-7,9,11-12H,8,10,13H2,1H3,(H,23,28).
What are the key properties of N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-6-methylpyridine-3-carboxamide?
N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-6-methylpyridine-3-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]ethyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 91888402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).