N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

C21H21N3O4 — CID 72917523

IUPACN-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cccc2c1OCC(C(=O)NCc1nc(Cc3ccccc3)no1)C2
InChIInChI=1S/C21H21N3O4/c1-26-17-9-5-8-15-11-16(13-27-20(15)17)21(25)22-12-19-23-18(24-28-19)10-14-6-3-2-4-7-14/h2-9,16H,10-13H2,1H3,(H,22,25)
InChIKeyOUDLWALWKLYDGK-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.54
Rot. Bonds6

About N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 72917523) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID72917523
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cccc2c1OCC(C(=O)NCc1nc(Cc3ccccc3)no1)C2
InChIInChI=1S/C21H21N3O4/c1-26-17-9-5-8-15-11-16(13-27-20(15)17)21(25)22-12-19-23-18(24-28-19)10-14-6-3-2-4-7-14/h2-9,16H,10-13H2,1H3,(H,22,25)
InChIKeyOUDLWALWKLYDGK-UHFFFAOYSA-N
XLogP2.54
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]cyclobutanecarboxamide
CID 47437849
(3S)-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97109601
(3S)-8-methoxy-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97136197
(3R)-N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97113078
8-methoxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 70782110
(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7023638
(3R)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95123510
(3S)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95123511
(3R)-7-methoxy-N-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97279476
8-methoxy-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72927823
(3R)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97110056
(3R)-N-[3-(1,3-benzoxazol-2-yl)propyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97128800

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (CID 72917523) is N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is COc1cccc2c1OCC(C(=O)NCc1nc(Cc3ccccc3)no1)C2.
What is the InChIKey of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is OUDLWALWKLYDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-26-17-9-5-8-15-11-16(13-27-20(15)17)21(25)22-12-19-23-18(24-28-19)10-14-6-3-2-4-7-14/h2-9,16H,10-13H2,1H3,(H,22,25).
What are the key properties of N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 72917523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).