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

C25H27N3OS — CID 46357949

IUPAC7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN(Cc3ccccc3)Cc3ccc(C(C)C)cc3)cc(=O)n12
InChIInChI=1S/C25H27N3OS/c1-18(2)22-11-9-21(10-12-22)15-27(14-20-7-5-4-6-8-20)16-23-13-24(29)28-19(3)17-30-25(28)26-23/h4-13,17-18H,14-16H2,1-3H3
InChIKeyBQYGQZQYLUFJGD-UHFFFAOYSA-N
MW417.58 g/mol
LogP5.39
Rot. Bonds7

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

7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46357949) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID46357949
Molecular FormulaC25H27N3OS
Molecular Weight417.58 g/mol
Exact Mass417.19
IUPAC Name7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(CN(Cc3ccccc3)Cc3ccc(C(C)C)cc3)cc(=O)n12
InChIInChI=1S/C25H27N3OS/c1-18(2)22-11-9-21(10-12-22)15-27(14-20-7-5-4-6-8-20)16-23-13-24(29)28-19(3)17-30-25(28)26-23/h4-13,17-18H,14-16H2,1-3H3
InChIKeyBQYGQZQYLUFJGD-UHFFFAOYSA-N
XLogP5.39
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 46357949) is 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CN(Cc3ccccc3)Cc3ccc(C(C)C)cc3)cc(=O)n12.
What is the InChIKey of 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BQYGQZQYLUFJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS/c1-18(2)22-11-9-21(10-12-22)15-27(14-20-7-5-4-6-8-20)16-23-13-24(29)28-19(3)17-30-25(28)26-23/h4-13,17-18H,14-16H2,1-3H3.
What are the key properties of 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 417.58 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46357949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).