1-(3,4-dimethoxyphenyl)-3-[2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]phenyl]urea

C24H22N4O5S — CID 46249568

IUPAC1-(3,4-dimethoxyphenyl)-3-[2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccccc2SCC2=NNC(=O)c3ccccc3O2)cc1OC
InChIInChI=1S/C24H22N4O5S/c1-31-19-12-11-15(13-20(19)32-2)25-24(30)26-17-8-4-6-10-21(17)34-14-22-27-28-23(29)16-7-3-5-9-18(16)33-22/h3-13H,14H2,1-2H3,(H,28,29)(H2,25,26,30)
InChIKeyXJNZOKUKFXRQSD-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.58
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-[2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]phenyl]urea

1-(3,4-dimethoxyphenyl)-3-[2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]phenyl]urea (PubChem CID 46249568) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]phenyl]urea
PubChem CID46249568
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccccc2SCC2=NNC(=O)c3ccccc3O2)cc1OC
InChIInChI=1S/C24H22N4O5S/c1-31-19-12-11-15(13-20(19)32-2)25-24(30)26-17-8-4-6-10-21(17)34-14-22-27-28-23(29)16-7-3-5-9-18(16)33-22/h3-13H,14H2,1-2H3,(H,28,29)(H2,25,26,30)
InChIKeyXJNZOKUKFXRQSD-UHFFFAOYSA-N
XLogP4.58
TPSA110.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]phenyl]urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]phenyl]urea (CID 46249568) is 1-(3,4-dimethoxyphenyl)-3-[2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]phenyl]urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]phenyl]urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]phenyl]urea is COc1ccc(NC(=O)Nc2ccccc2SCC2=NNC(=O)c3ccccc3O2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]phenyl]urea?
The InChIKey is XJNZOKUKFXRQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-31-19-12-11-15(13-20(19)32-2)25-24(30)26-17-8-4-6-10-21(17)34-14-22-27-28-23(29)16-7-3-5-9-18(16)33-22/h3-13H,14H2,1-2H3,(H,28,29)(H2,25,26,30).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]phenyl]urea?
1-(3,4-dimethoxyphenyl)-3-[2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]phenyl]urea has a molecular weight of 478.53 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[2-[(5-oxo-4H-1,3,4-benzoxadiazepin-2-yl)methylsulfanyl]phenyl]urea is sourced from PubChem (CID 46249568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).