2-(hydroxymethyl)-N-[(3S)-6-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyridine-4-carboxamide

C19H18N4O5 — CID 139413142

IUPAC2-(hydroxymethyl)-N-[(3S)-6-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyridine-4-carboxamide
SMILESCOCc1nc(-c2ccc3c(c2)OC[C@H]3NC(=O)c2ccnc(CO)c2)no1
InChIInChI=1S/C19H18N4O5/c1-26-10-17-22-18(23-28-17)11-2-3-14-15(9-27-16(14)7-11)21-19(25)12-4-5-20-13(6-12)8-24/h2-7,15,24H,8-10H2,1H3,(H,21,25)/t15-/m1/s1
InChIKeyANVPXUPLOUGMAT-OAHLLOKOSA-N
MW382.38 g/mol
LogP1.63
Rot. Bonds6

About 2-(hydroxymethyl)-N-[(3S)-6-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyridine-4-carboxamide

2-(hydroxymethyl)-N-[(3S)-6-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyridine-4-carboxamide (PubChem CID 139413142) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-[(3S)-6-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-[(3S)-6-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyridine-4-carboxamide
PubChem CID139413142
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name2-(hydroxymethyl)-N-[(3S)-6-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyridine-4-carboxamide
SMILESCOCc1nc(-c2ccc3c(c2)OC[C@H]3NC(=O)c2ccnc(CO)c2)no1
InChIInChI=1S/C19H18N4O5/c1-26-10-17-22-18(23-28-17)11-2-3-14-15(9-27-16(14)7-11)21-19(25)12-4-5-20-13(6-12)8-24/h2-7,15,24H,8-10H2,1H3,(H,21,25)/t15-/m1/s1
InChIKeyANVPXUPLOUGMAT-OAHLLOKOSA-N
XLogP1.63
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-[(3S)-6-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyridine-4-carboxamide?
The IUPAC name of 2-(hydroxymethyl)-N-[(3S)-6-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyridine-4-carboxamide (CID 139413142) is 2-(hydroxymethyl)-N-[(3S)-6-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-[(3S)-6-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-(hydroxymethyl)-N-[(3S)-6-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyridine-4-carboxamide is COCc1nc(-c2ccc3c(c2)OC[C@H]3NC(=O)c2ccnc(CO)c2)no1.
What is the InChIKey of 2-(hydroxymethyl)-N-[(3S)-6-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyridine-4-carboxamide?
The InChIKey is ANVPXUPLOUGMAT-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-26-10-17-22-18(23-28-17)11-2-3-14-15(9-27-16(14)7-11)21-19(25)12-4-5-20-13(6-12)8-24/h2-7,15,24H,8-10H2,1H3,(H,21,25)/t15-/m1/s1.
What are the key properties of 2-(hydroxymethyl)-N-[(3S)-6-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyridine-4-carboxamide?
2-(hydroxymethyl)-N-[(3S)-6-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyridine-4-carboxamide has a molecular weight of 382.38 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-[(3S)-6-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 139413142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).