N-[[4-(4-methoxy-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide

C28H25N3O4S — CID 177019372

IUPACN-[[4-(4-methoxy-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide
SMILESCOc1ccc(-c2ccnc(CNC(=O)c3ccc4c(c3)S(=O)CCOC4)c2)cc1-c1ccccn1
InChIInChI=1S/C28H25N3O4S/c1-34-26-8-7-19(15-24(26)25-4-2-3-10-30-25)20-9-11-29-23(14-20)17-31-28(32)21-5-6-22-18-35-12-13-36(33)27(22)16-21/h2-11,14-16H,12-13,17-18H2,1H3,(H,31,32)
InChIKeyYOMIVXQJNZZBRN-UHFFFAOYSA-N
MW499.59 g/mol
LogP4.39
Rot. Bonds6

About N-[[4-(4-methoxy-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide

N-[[4-(4-methoxy-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide (PubChem CID 177019372) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[[4-(4-methoxy-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-methoxy-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide
PubChem CID177019372
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC NameN-[[4-(4-methoxy-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide
SMILESCOc1ccc(-c2ccnc(CNC(=O)c3ccc4c(c3)S(=O)CCOC4)c2)cc1-c1ccccn1
InChIInChI=1S/C28H25N3O4S/c1-34-26-8-7-19(15-24(26)25-4-2-3-10-30-25)20-9-11-29-23(14-20)17-31-28(32)21-5-6-22-18-35-12-13-36(33)27(22)16-21/h2-11,14-16H,12-13,17-18H2,1H3,(H,31,32)
InChIKeyYOMIVXQJNZZBRN-UHFFFAOYSA-N
XLogP4.39
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 177019366
N-[[4-[3-[3-(dimethylamino)phenyl]-4-methoxyphenyl]-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide
CID 177019575
N-[[4-(3-bromo-4-methoxyphenyl)-2-pyridinyl]methyl]-3,5-dihydro-2H-4,1-benzoxathiepine-8-carboxamide
CID 177019590
N-[[4-(4-fluoro-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide
CID 177019414
methyl 4-methoxy-3-pyridin-2-ylbenzoate
CID 70840507
4-methoxy-N-methyl-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzamide
CID 71909818
N-[1-(hydroxymethyl)cyclopentyl]-4-methoxy-3-pyridin-2-ylbenzamide
CID 110008383
4-methoxy-N-[(3S)-3-[(R)-methylsulfinyl]butyl]-3-pyridin-2-ylbenzamide
CID 97086951
N-(4-hydroxy-2,2-dimethylpentyl)-4-methoxy-3-pyridin-2-ylbenzamide
CID 109399395
4-methoxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-pyridin-2-ylbenzamide
CID 75389227
3-(3-methoxyphenyl)-7-N-(pyridin-2-ylmethyl)-9H-fluorene-1,7-dicarboxamide
CID 160601958
4-methoxy-3-[(4-methylphenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 9414541

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxy-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide?
The IUPAC name of N-[[4-(4-methoxy-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide (CID 177019372) is N-[[4-(4-methoxy-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide.
What is the SMILES notation for N-[[4-(4-methoxy-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide?
The canonical SMILES for N-[[4-(4-methoxy-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide is COc1ccc(-c2ccnc(CNC(=O)c3ccc4c(c3)S(=O)CCOC4)c2)cc1-c1ccccn1.
What is the InChIKey of N-[[4-(4-methoxy-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide?
The InChIKey is YOMIVXQJNZZBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-34-26-8-7-19(15-24(26)25-4-2-3-10-30-25)20-9-11-29-23(14-20)17-31-28(32)21-5-6-22-18-35-12-13-36(33)27(22)16-21/h2-11,14-16H,12-13,17-18H2,1H3,(H,31,32).
What are the key properties of N-[[4-(4-methoxy-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide?
N-[[4-(4-methoxy-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methoxy-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 177019372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).