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

C32H30N2O3S — CID 142286542

IUPACN-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
SMILESCSc1ccc(CNC(=O)c2ccc3c(c2)OCCCN3c2ccc3c(c2)C(c2ccccc2)CO3)cc1
InChIInChI=1S/C32H30N2O3S/c1-38-26-12-8-22(9-13-26)20-33-32(35)24-10-14-29-31(18-24)36-17-5-16-34(29)25-11-15-30-27(19-25)28(21-37-30)23-6-3-2-4-7-23/h2-4,6-15,18-19,28H,5,16-17,20-21H2,1H3,(H,33,35)
InChIKeyHWDDHNCKDWIUPJ-UHFFFAOYSA-N
MW522.67 g/mol
LogP6.78
Rot. Bonds6

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

N-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide (PubChem CID 142286542) has the molecular formula C32H30N2O3S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
PubChem CID142286542
Molecular FormulaC32H30N2O3S
Molecular Weight522.67 g/mol
Exact Mass522.20
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
SMILESCSc1ccc(CNC(=O)c2ccc3c(c2)OCCCN3c2ccc3c(c2)C(c2ccccc2)CO3)cc1
InChIInChI=1S/C32H30N2O3S/c1-38-26-12-8-22(9-13-26)20-33-32(35)24-10-14-29-31(18-24)36-17-5-16-34(29)25-11-15-30-27(19-25)28(21-37-30)23-6-3-2-4-7-23/h2-4,6-15,18-19,28H,5,16-17,20-21H2,1H3,(H,33,35)
InChIKeyHWDDHNCKDWIUPJ-UHFFFAOYSA-N
XLogP6.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 142286455
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254100
4-(3,4-dimethoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253858
4-[3-(1-cyanocyclopropyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254112
N-[(4-methylsulfanylphenyl)methyl]-4-(3-propan-2-yl-1,2-dihydrobenzimidazol-5-yl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 142286586
N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253915
4-(3,5-dicyclopropylphenyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571472
4-(2,6-dicyclopropyl-4-pyridinyl)-N-[(4-ethylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571590
N-[(4-methylsulfinylphenyl)methyl]-5-[4-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide
CID 134254024
4-[5-[3-(difluoroamino)phenyl]-4-methylthiophen-2-yl]-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 142286323
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
4-(4-tert-butylphenyl)-N-[(4-methylsulfinylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254009

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide?
The IUPAC name of 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) is N-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide is CSc1ccc(CNC(=O)c2ccc3c(c2)OCCCN3c2ccc3c(c2)C(c2ccccc2)CO3)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide?
The InChIKey is HWDDHNCKDWIUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O3S/c1-38-26-12-8-22(9-13-26)20-33-32(35)24-10-14-29-31(18-24)36-17-5-16-34(29)25-11-15-30-27(19-25)28(21-37-30)23-6-3-2-4-7-23/h2-4,6-15,18-19,28H,5,16-17,20-21H2,1H3,(H,33,35).
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide?
N-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide has a molecular weight of 522.67 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-5-(3-phenyl-2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine-8-carboxamide is sourced from PubChem (CID 142286542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).