7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C25H28N4OS — CID 50803719

IUPAC7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN(Cc3ccccc3)Cc3ccc(C(C)C)cc3)nc2s1
InChIInChI=1S/C25H28N4OS/c1-4-23-27-29-24(30)14-22(26-25(29)31-23)17-28(15-19-8-6-5-7-9-19)16-20-10-12-21(13-11-20)18(2)3/h5-14,18H,4,15-17H2,1-3H3
InChIKeyMAHQELQUGTYEFY-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.04
Rot. Bonds8

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

7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803719) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803719
Molecular FormulaC25H28N4OS
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC Name7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN(Cc3ccccc3)Cc3ccc(C(C)C)cc3)nc2s1
InChIInChI=1S/C25H28N4OS/c1-4-23-27-29-24(30)14-22(26-25(29)31-23)17-28(15-19-8-6-5-7-9-19)16-20-10-12-21(13-11-20)18(2)3/h5-14,18H,4,15-17H2,1-3H3
InChIKeyMAHQELQUGTYEFY-UHFFFAOYSA-N
XLogP5.04
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803719) is 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CN(Cc3ccccc3)Cc3ccc(C(C)C)cc3)nc2s1.
What is the InChIKey of 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is MAHQELQUGTYEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-4-23-27-29-24(30)14-22(26-25(29)31-23)17-28(15-19-8-6-5-7-9-19)16-20-10-12-21(13-11-20)18(2)3/h5-14,18H,4,15-17H2,1-3H3.
What are the key properties of 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 432.59 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).