7-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C24H24N4O2S — CID 50803366

IUPAC7-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(CN(Cc2ccccc2)Cc2cc(=O)n3nc(C4CC4)sc3n2)cc1
InChIInChI=1S/C24H24N4O2S/c1-30-21-11-7-18(8-12-21)15-27(14-17-5-3-2-4-6-17)16-20-13-22(29)28-24(25-20)31-23(26-28)19-9-10-19/h2-8,11-13,19H,9-10,14-16H2,1H3
InChIKeyDUYUYILACCOHKT-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.24
Rot. Bonds8

About 7-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803366) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 7-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803366
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name7-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1ccc(CN(Cc2ccccc2)Cc2cc(=O)n3nc(C4CC4)sc3n2)cc1
InChIInChI=1S/C24H24N4O2S/c1-30-21-11-7-18(8-12-21)15-27(14-17-5-3-2-4-6-17)16-20-13-22(29)28-24(25-20)31-23(26-28)19-9-10-19/h2-8,11-13,19H,9-10,14-16H2,1H3
InChIKeyDUYUYILACCOHKT-UHFFFAOYSA-N
XLogP4.24
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803366) is 7-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is COc1ccc(CN(Cc2ccccc2)Cc2cc(=O)n3nc(C4CC4)sc3n2)cc1.
What is the InChIKey of 7-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DUYUYILACCOHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-30-21-11-7-18(8-12-21)15-27(14-17-5-3-2-4-6-17)16-20-13-22(29)28-24(25-20)31-23(26-28)19-9-10-19/h2-8,11-13,19H,9-10,14-16H2,1H3.
What are the key properties of 7-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 432.55 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).