3-benzyl-4-[2-(benzylcarbamoyl)-5-methyl-N-sulfinoanilino]-1,2,5-thiadiazole

C24H22N4O3S2 — CID 91427525

IUPAC3-benzyl-4-[2-(benzylcarbamoyl)-5-methyl-N-sulfinoanilino]-1,2,5-thiadiazole
SMILESCc1ccc(C(=O)NCc2ccccc2)c(N(c2nsnc2Cc2ccccc2)S(=O)O)c1
InChIInChI=1S/C24H22N4O3S2/c1-17-12-13-20(24(29)25-16-19-10-6-3-7-11-19)22(14-17)28(33(30)31)23-21(26-32-27-23)15-18-8-4-2-5-9-18/h2-14H,15-16H2,1H3,(H,25,29)(H,30,31)
InChIKeyGAYLYEMCNLUPJJ-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.64
Rot. Bonds8

About 3-benzyl-4-[2-(benzylcarbamoyl)-5-methyl-N-sulfinoanilino]-1,2,5-thiadiazole

3-benzyl-4-[2-(benzylcarbamoyl)-5-methyl-N-sulfinoanilino]-1,2,5-thiadiazole (PubChem CID 91427525) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-benzyl-4-[2-(benzylcarbamoyl)-5-methyl-N-sulfinoanilino]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-benzyl-4-[2-(benzylcarbamoyl)-5-methyl-N-sulfinoanilino]-1,2,5-thiadiazole
PubChem CID91427525
Molecular FormulaC24H22N4O3S2
Molecular Weight478.60 g/mol
Exact Mass478.11
IUPAC Name3-benzyl-4-[2-(benzylcarbamoyl)-5-methyl-N-sulfinoanilino]-1,2,5-thiadiazole
SMILESCc1ccc(C(=O)NCc2ccccc2)c(N(c2nsnc2Cc2ccccc2)S(=O)O)c1
InChIInChI=1S/C24H22N4O3S2/c1-17-12-13-20(24(29)25-16-19-10-6-3-7-11-19)22(14-17)28(33(30)31)23-21(26-32-27-23)15-18-8-4-2-5-9-18/h2-14H,15-16H2,1H3,(H,25,29)(H,30,31)
InChIKeyGAYLYEMCNLUPJJ-UHFFFAOYSA-N
XLogP4.64
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[2-(benzylcarbamoyl)-5-methyl-N-sulfinoanilino]-1,2,5-thiadiazole?
The IUPAC name of 3-benzyl-4-[2-(benzylcarbamoyl)-5-methyl-N-sulfinoanilino]-1,2,5-thiadiazole (CID 91427525) is 3-benzyl-4-[2-(benzylcarbamoyl)-5-methyl-N-sulfinoanilino]-1,2,5-thiadiazole.
What is the SMILES notation for 3-benzyl-4-[2-(benzylcarbamoyl)-5-methyl-N-sulfinoanilino]-1,2,5-thiadiazole?
The canonical SMILES for 3-benzyl-4-[2-(benzylcarbamoyl)-5-methyl-N-sulfinoanilino]-1,2,5-thiadiazole is Cc1ccc(C(=O)NCc2ccccc2)c(N(c2nsnc2Cc2ccccc2)S(=O)O)c1.
What is the InChIKey of 3-benzyl-4-[2-(benzylcarbamoyl)-5-methyl-N-sulfinoanilino]-1,2,5-thiadiazole?
The InChIKey is GAYLYEMCNLUPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c1-17-12-13-20(24(29)25-16-19-10-6-3-7-11-19)22(14-17)28(33(30)31)23-21(26-32-27-23)15-18-8-4-2-5-9-18/h2-14H,15-16H2,1H3,(H,25,29)(H,30,31).
What are the key properties of 3-benzyl-4-[2-(benzylcarbamoyl)-5-methyl-N-sulfinoanilino]-1,2,5-thiadiazole?
3-benzyl-4-[2-(benzylcarbamoyl)-5-methyl-N-sulfinoanilino]-1,2,5-thiadiazole has a molecular weight of 478.60 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[2-(benzylcarbamoyl)-5-methyl-N-sulfinoanilino]-1,2,5-thiadiazole is sourced from PubChem (CID 91427525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).