N-[4-[[5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide

C27H28N4O5 — CID 54011452

IUPACN-[4-[[5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide
SMILESCCOc1ccc(C2=NN(Cc3ccc(NC(=O)c4ccncc4)cc3)C(=O)OC2CC)cc1OC
InChIInChI=1S/C27H28N4O5/c1-4-22-25(20-8-11-23(35-5-2)24(16-20)34-3)30-31(27(33)36-22)17-18-6-9-21(10-7-18)29-26(32)19-12-14-28-15-13-19/h6-16,22H,4-5,17H2,1-3H3,(H,29,32)
InChIKeyKSQZCXTVXDZFNW-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.88
Rot. Bonds9

About N-[4-[[5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide

N-[4-[[5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide (PubChem CID 54011452) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is N-[4-[[5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide
PubChem CID54011452
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC NameN-[4-[[5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide
SMILESCCOc1ccc(C2=NN(Cc3ccc(NC(=O)c4ccncc4)cc3)C(=O)OC2CC)cc1OC
InChIInChI=1S/C27H28N4O5/c1-4-22-25(20-8-11-23(35-5-2)24(16-20)34-3)30-31(27(33)36-22)17-18-6-9-21(10-7-18)29-26(32)19-12-14-28-15-13-19/h6-16,22H,4-5,17H2,1-3H3,(H,29,32)
InChIKeyKSQZCXTVXDZFNW-UHFFFAOYSA-N
XLogP4.88
TPSA102.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-aminophenyl)methyl]-5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one
CID 54545316
N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide
CID 54017873
N-[4-[[5-[4-(difluoromethoxy)-3-methoxyphenyl]-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide
CID 54392104
N-[4-[[3-(4-ethoxy-3-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
CID 10299850
N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1H-pyrazole-5-carboxamide
CID 54058579
6-chloro-N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]ethyl]phenyl]pyridazine-3-carboxamide
CID 54245053
N-[4-[[3-(4-ethoxy-3-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
CID 54191312
N-[2-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]-1,3-oxazole-5-carboxamide
CID 54469571
3-[(2-aminophenyl)methyl]-5-(3,4-dimethoxyphenyl)-6-ethyl-6H-1,3,4-oxadiazin-2-one
CID 54120846
N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]acetamide
CID 19357893
1-N,4-N-bis(4-ethoxy-3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 24645019
N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]acetamide
CID 19357967

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[4-[[5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide (CID 54011452) is N-[4-[[5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[[5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[[5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide is CCOc1ccc(C2=NN(Cc3ccc(NC(=O)c4ccncc4)cc3)C(=O)OC2CC)cc1OC.
What is the InChIKey of N-[4-[[5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide?
The InChIKey is KSQZCXTVXDZFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-4-22-25(20-8-11-23(35-5-2)24(16-20)34-3)30-31(27(33)36-22)17-18-6-9-21(10-7-18)29-26(32)19-12-14-28-15-13-19/h6-16,22H,4-5,17H2,1-3H3,(H,29,32).
What are the key properties of N-[4-[[5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide?
N-[4-[[5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-(4-ethoxy-3-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-oxadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 54011452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).