2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide

C22H27N5O2S — CID 51363496

IUPAC2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC1CCCN(c2nc3ncn(CC(=O)Nc4ccc(C(C)C)cc4)c(=O)c3s2)C1
InChIInChI=1S/C22H27N5O2S/c1-14(2)16-6-8-17(9-7-16)24-18(28)12-27-13-23-20-19(21(27)29)30-22(25-20)26-10-4-5-15(3)11-26/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,24,28)
InChIKeyMNTNGEZZTZNTRO-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.85
Rot. Bonds5

About 2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide

2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 51363496) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID51363496
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC1CCCN(c2nc3ncn(CC(=O)Nc4ccc(C(C)C)cc4)c(=O)c3s2)C1
InChIInChI=1S/C22H27N5O2S/c1-14(2)16-6-8-17(9-7-16)24-18(28)12-27-13-23-20-19(21(27)29)30-22(25-20)26-10-4-5-15(3)11-26/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,24,28)
InChIKeyMNTNGEZZTZNTRO-UHFFFAOYSA-N
XLogP3.85
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 51363496) is 2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide is CC1CCCN(c2nc3ncn(CC(=O)Nc4ccc(C(C)C)cc4)c(=O)c3s2)C1.
What is the InChIKey of 2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is MNTNGEZZTZNTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-14(2)16-6-8-17(9-7-16)24-18(28)12-27-13-23-20-19(21(27)29)30-22(25-20)26-10-4-5-15(3)11-26/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,24,28).
What are the key properties of 2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide?
2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 425.56 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 51363496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).