2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C26H30ClN5O3S — CID 58117801

About 2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 58117801) has the molecular formula C26H30ClN5O3S and a molecular weight of 528.08 g/mol. Its IUPAC name is 2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 58117801
• Molecular Formula: C26H30ClN5O3S
• Molecular Weight: 528.08 g/mol
• Exact Mass: 527.18
• IUPAC Name: 2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• SMILES: Cc1nc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)oc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C26H30ClN5O3S/c1-16-22(17-2-4-19(27)5-3-17)35-25(28-16)18-6-11-32(12-7-18)26-30-21-10-15-36(33)23(21)24(31-26)29-20-8-13-34-14-9-20/h2-5,18,20H,6-15H2,1H3,(H,29,30,31)
• InChIKey: BEKZZLWWPOSFHC-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 93.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.08
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of 2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 58117801) is 2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is Cc1nc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)oc1-c1ccc(Cl)cc1.

What is the InChIKey of 2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The InChIKey is BEKZZLWWPOSFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3S/c1-16-22(17-2-4-19(27)5-3-17)35-25(28-16)18-6-11-32(12-7-18)26-30-21-10-15-36(33)23(21)24(31-26)29-20-8-13-34-14-9-20/h2-5,18,20H,6-15H2,1H3,(H,29,30,31).

What are the key properties of 2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 528.08 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 58117801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).