ethyl N-[4-amino-1-[(E)-benzylideneamino]-2-benzylsulfanylimidazo[4,5-c]pyridin-6-yl]carbamate

C23H22N6O2S — CID 11820712

IUPACethyl N-[4-amino-1-[(E)-benzylideneamino]-2-benzylsulfanylimidazo[4,5-c]pyridin-6-yl]carbamate
SMILESCCOC(=O)Nc1cc2c(nc(SCc3ccccc3)n2/N=C/c2ccccc2)c(N)n1
InChIInChI=1S/C23H22N6O2S/c1-2-31-23(30)27-19-13-18-20(21(24)26-19)28-22(32-15-17-11-7-4-8-12-17)29(18)25-14-16-9-5-3-6-10-16/h3-14H,2,15H2,1H3,(H3,24,26,27,30)/b25-14+
InChIKeyVVYXXWCTNBFTDG-AFUMVMLFSA-N
MW446.54 g/mol
LogP4.76
Rot. Bonds7

About ethyl N-[4-amino-1-[(E)-benzylideneamino]-2-benzylsulfanylimidazo[4,5-c]pyridin-6-yl]carbamate

ethyl N-[4-amino-1-[(E)-benzylideneamino]-2-benzylsulfanylimidazo[4,5-c]pyridin-6-yl]carbamate (PubChem CID 11820712) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is ethyl N-[4-amino-1-[(E)-benzylideneamino]-2-benzylsulfanylimidazo[4,5-c]pyridin-6-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-amino-1-[(E)-benzylideneamino]-2-benzylsulfanylimidazo[4,5-c]pyridin-6-yl]carbamate
PubChem CID11820712
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Nameethyl N-[4-amino-1-[(E)-benzylideneamino]-2-benzylsulfanylimidazo[4,5-c]pyridin-6-yl]carbamate
SMILESCCOC(=O)Nc1cc2c(nc(SCc3ccccc3)n2/N=C/c2ccccc2)c(N)n1
InChIInChI=1S/C23H22N6O2S/c1-2-31-23(30)27-19-13-18-20(21(24)26-19)28-22(32-15-17-11-7-4-8-12-17)29(18)25-14-16-9-5-3-6-10-16/h3-14H,2,15H2,1H3,(H3,24,26,27,30)/b25-14+
InChIKeyVVYXXWCTNBFTDG-AFUMVMLFSA-N
XLogP4.76
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-amino-1-[(E)-benzylideneamino]-2-benzylsulfanylimidazo[4,5-c]pyridin-6-yl]carbamate?
The IUPAC name of ethyl N-[4-amino-1-[(E)-benzylideneamino]-2-benzylsulfanylimidazo[4,5-c]pyridin-6-yl]carbamate (CID 11820712) is ethyl N-[4-amino-1-[(E)-benzylideneamino]-2-benzylsulfanylimidazo[4,5-c]pyridin-6-yl]carbamate.
What is the SMILES notation for ethyl N-[4-amino-1-[(E)-benzylideneamino]-2-benzylsulfanylimidazo[4,5-c]pyridin-6-yl]carbamate?
The canonical SMILES for ethyl N-[4-amino-1-[(E)-benzylideneamino]-2-benzylsulfanylimidazo[4,5-c]pyridin-6-yl]carbamate is CCOC(=O)Nc1cc2c(nc(SCc3ccccc3)n2/N=C/c2ccccc2)c(N)n1.
What is the InChIKey of ethyl N-[4-amino-1-[(E)-benzylideneamino]-2-benzylsulfanylimidazo[4,5-c]pyridin-6-yl]carbamate?
The InChIKey is VVYXXWCTNBFTDG-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-2-31-23(30)27-19-13-18-20(21(24)26-19)28-22(32-15-17-11-7-4-8-12-17)29(18)25-14-16-9-5-3-6-10-16/h3-14H,2,15H2,1H3,(H3,24,26,27,30)/b25-14+.
What are the key properties of ethyl N-[4-amino-1-[(E)-benzylideneamino]-2-benzylsulfanylimidazo[4,5-c]pyridin-6-yl]carbamate?
ethyl N-[4-amino-1-[(E)-benzylideneamino]-2-benzylsulfanylimidazo[4,5-c]pyridin-6-yl]carbamate has a molecular weight of 446.54 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-amino-1-[(E)-benzylideneamino]-2-benzylsulfanylimidazo[4,5-c]pyridin-6-yl]carbamate is sourced from PubChem (CID 11820712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).