N-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide

C27H25N3O4S — CID 134254024

IUPACN-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
SMILESCS(=O)c1ccc(CNC(=O)c2ccc3c(c2)OCCCN3c2ccc(-c3cnco3)cc2)cc1
InChIInChI=1S/C27H25N3O4S/c1-35(32)23-10-3-19(4-11-23)16-29-27(31)21-7-12-24-25(15-21)33-14-2-13-30(24)22-8-5-20(6-9-22)26-17-28-18-34-26/h3-12,15,17-18H,2,13-14,16H2,1H3,(H,29,31)
InChIKeyZVGWVQGREQQDFJ-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.93
Rot. Bonds6

About N-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide

N-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide (PubChem CID 134254024) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide.

Molecular Properties

Compound NameN-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
PubChem CID134254024
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC NameN-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
SMILESCS(=O)c1ccc(CNC(=O)c2ccc3c(c2)OCCCN3c2ccc(-c3cnco3)cc2)cc1
InChIInChI=1S/C27H25N3O4S/c1-35(32)23-10-3-19(4-11-23)16-29-27(31)21-7-12-24-25(15-21)33-14-2-13-30(24)22-8-5-20(6-9-22)26-17-28-18-34-26/h3-12,15,17-18H,2,13-14,16H2,1H3,(H,29,31)
InChIKeyZVGWVQGREQQDFJ-UHFFFAOYSA-N
XLogP4.93
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-tert-butylphenyl)-N-[(4-methylsulfinylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254009
5-isoquinolin-5-yl-N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 134253926
5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 142286455
4-(4-methylnaphthalen-1-yl)-N-[(4-methylsulfinylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253925
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254100
N-[(4-methylsulfinylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
CID 134254054
4-[(S)-methylsulfinyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35616770
4-[(R)-methylsulfinyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35616767
N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253915
N-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 142286542
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
1-(4-cyclobutylphenyl)-N-[(4-methylsulfinylphenyl)methyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-6-carboxamide
CID 142286320

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide?
The IUPAC name of N-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide (CID 134254024) is N-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide.
What is the SMILES notation for N-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide?
The canonical SMILES for N-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide is CS(=O)c1ccc(CNC(=O)c2ccc3c(c2)OCCCN3c2ccc(-c3cnco3)cc2)cc1.
What is the InChIKey of N-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide?
The InChIKey is ZVGWVQGREQQDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-35(32)23-10-3-19(4-11-23)16-29-27(31)21-7-12-24-25(15-21)33-14-2-13-30(24)22-8-5-20(6-9-22)26-17-28-18-34-26/h3-12,15,17-18H,2,13-14,16H2,1H3,(H,29,31).
What are the key properties of N-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide?
N-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide is sourced from PubChem (CID 134254024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).