7-[[2-methylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C27H31N3O4S — CID 46357900

IUPAC7-[[2-methylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cc(CN(Cc2cc(=O)n3c(-c4ccccc4)csc3n2)CC(C)C)cc(OC)c1OC
InChIInChI=1S/C27H31N3O4S/c1-18(2)14-29(15-19-11-23(32-3)26(34-5)24(12-19)33-4)16-21-13-25(31)30-22(17-35-27(30)28-21)20-9-7-6-8-10-20/h6-13,17-18H,14-16H2,1-5H3
InChIKeyVYIPEGWADLUXHF-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.11
Rot. Bonds10

About 7-[[2-methylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[2-methylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46357900) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 7-[[2-methylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[2-methylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID46357900
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name7-[[2-methylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cc(CN(Cc2cc(=O)n3c(-c4ccccc4)csc3n2)CC(C)C)cc(OC)c1OC
InChIInChI=1S/C27H31N3O4S/c1-18(2)14-29(15-19-11-23(32-3)26(34-5)24(12-19)33-4)16-21-13-25(31)30-22(17-35-27(30)28-21)20-9-7-6-8-10-20/h6-13,17-18H,14-16H2,1-5H3
InChIKeyVYIPEGWADLUXHF-UHFFFAOYSA-N
XLogP5.11
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-methylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[2-methylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 46357900) is 7-[[2-methylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[2-methylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[2-methylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1cc(CN(Cc2cc(=O)n3c(-c4ccccc4)csc3n2)CC(C)C)cc(OC)c1OC.
What is the InChIKey of 7-[[2-methylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is VYIPEGWADLUXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-18(2)14-29(15-19-11-23(32-3)26(34-5)24(12-19)33-4)16-21-13-25(31)30-22(17-35-27(30)28-21)20-9-7-6-8-10-20/h6-13,17-18H,14-16H2,1-5H3.
What are the key properties of 7-[[2-methylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[2-methylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 493.63 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-methylpropyl-[(3,4,5-trimethoxyphenyl)methyl]amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46357900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).