1-methyl-8-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromeno[3,4-d]imidazol-4-one

C20H19N5O4S — CID 23004574

IUPAC1-methyl-8-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromeno[3,4-d]imidazol-4-one
SMILESCn1cnc2c(=O)oc3ccc(S(=O)(=O)N4CCN(c5ccccn5)CC4)cc3c21
InChIInChI=1S/C20H19N5O4S/c1-23-13-22-18-19(23)15-12-14(5-6-16(15)29-20(18)26)30(27,28)25-10-8-24(9-11-25)17-4-2-3-7-21-17/h2-7,12-13H,8-11H2,1H3
InChIKeyJGPGVAVSSALFGS-UHFFFAOYSA-N
MW425.47 g/mol
LogP1.59
Rot. Bonds3

About 1-methyl-8-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromeno[3,4-d]imidazol-4-one

1-methyl-8-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromeno[3,4-d]imidazol-4-one (PubChem CID 23004574) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 1-methyl-8-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromeno[3,4-d]imidazol-4-one.

Molecular Properties

Compound Name1-methyl-8-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromeno[3,4-d]imidazol-4-one
PubChem CID23004574
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name1-methyl-8-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromeno[3,4-d]imidazol-4-one
SMILESCn1cnc2c(=O)oc3ccc(S(=O)(=O)N4CCN(c5ccccn5)CC4)cc3c21
InChIInChI=1S/C20H19N5O4S/c1-23-13-22-18-19(23)15-12-14(5-6-16(15)29-20(18)26)30(27,28)25-10-8-24(9-11-25)17-4-2-3-7-21-17/h2-7,12-13H,8-11H2,1H3
InChIKeyJGPGVAVSSALFGS-UHFFFAOYSA-N
XLogP1.59
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromeno[3,4-d]imidazol-4-one?
The IUPAC name of 1-methyl-8-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromeno[3,4-d]imidazol-4-one (CID 23004574) is 1-methyl-8-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromeno[3,4-d]imidazol-4-one.
What is the SMILES notation for 1-methyl-8-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromeno[3,4-d]imidazol-4-one?
The canonical SMILES for 1-methyl-8-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromeno[3,4-d]imidazol-4-one is Cn1cnc2c(=O)oc3ccc(S(=O)(=O)N4CCN(c5ccccn5)CC4)cc3c21.
What is the InChIKey of 1-methyl-8-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromeno[3,4-d]imidazol-4-one?
The InChIKey is JGPGVAVSSALFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-23-13-22-18-19(23)15-12-14(5-6-16(15)29-20(18)26)30(27,28)25-10-8-24(9-11-25)17-4-2-3-7-21-17/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 1-methyl-8-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromeno[3,4-d]imidazol-4-one?
1-methyl-8-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromeno[3,4-d]imidazol-4-one has a molecular weight of 425.47 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromeno[3,4-d]imidazol-4-one is sourced from PubChem (CID 23004574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).