2-(2-methoxyphenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C24H24N4O3S — CID 45166252

IUPAC2-(2-methoxyphenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccccc1C1CN(Cc2ccc(Sc3nncn3C)o2)Cc2ccccc2O1
InChIInChI=1S/C24H24N4O3S/c1-27-16-25-26-24(27)32-23-12-11-18(30-23)14-28-13-17-7-3-5-9-20(17)31-22(15-28)19-8-4-6-10-21(19)29-2/h3-12,16,22H,13-15H2,1-2H3
InChIKeyZWDGRGAUGWGZKS-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.70
Rot. Bonds6

About 2-(2-methoxyphenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

2-(2-methoxyphenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 45166252) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID45166252
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name2-(2-methoxyphenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccccc1C1CN(Cc2ccc(Sc3nncn3C)o2)Cc2ccccc2O1
InChIInChI=1S/C24H24N4O3S/c1-27-16-25-26-24(27)32-23-12-11-18(30-23)14-28-13-17-7-3-5-9-20(17)31-22(15-28)19-8-4-6-10-21(19)29-2/h3-12,16,22H,13-15H2,1-2H3
InChIKeyZWDGRGAUGWGZKS-UHFFFAOYSA-N
XLogP4.70
TPSA65.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(2-methoxyphenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 2-(2-methoxyphenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 45166252) is 2-(2-methoxyphenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 2-(2-methoxyphenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 2-(2-methoxyphenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccccc1C1CN(Cc2ccc(Sc3nncn3C)o2)Cc2ccccc2O1.
What is the InChIKey of 2-(2-methoxyphenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is ZWDGRGAUGWGZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-27-16-25-26-24(27)32-23-12-11-18(30-23)14-28-13-17-7-3-5-9-20(17)31-22(15-28)19-8-4-6-10-21(19)29-2/h3-12,16,22H,13-15H2,1-2H3.
What are the key properties of 2-(2-methoxyphenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
2-(2-methoxyphenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 448.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 45166252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).