6-[(3S)-3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C24H24N4O4S — CID 125019563

About 6-[(3S)-3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

6-[(3S)-3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 125019563) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 6-[(3S)-3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3S)-3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 125019563
• Molecular Formula: C24H24N4O4S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.15
• IUPAC Name: 6-[(3S)-3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4sc5nc[nH]c(=O)c5c4C)C3)o2)cc1
• InChI: InChI=1S/C24H24N4O4S/c1-14-19-21(29)26-13-27-23(19)33-20(14)24(30)28-9-3-4-16(12-28)22-25-11-18(32-22)10-15-5-7-17(31-2)8-6-15/h5-8,11,13,16H,3-4,9-10,12H2,1-2H3,(H,26,27,29)/t16-/m0/s1
• InChIKey: XWXWLKWQOKWOQC-INIZCTEOSA-N
• XLogP: 3.90
• TPSA: 101.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(3S)-3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 125019563) is 6-[(3S)-3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(3S)-3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(3S)-3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4sc5nc[nH]c(=O)c5c4C)C3)o2)cc1.

What is the InChIKey of 6-[(3S)-3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is XWXWLKWQOKWOQC-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-14-19-21(29)26-13-27-23(19)33-20(14)24(30)28-9-3-4-16(12-28)22-25-11-18(32-22)10-15-5-7-17(31-2)8-6-15/h5-8,11,13,16H,3-4,9-10,12H2,1-2H3,(H,26,27,29)/t16-/m0/s1.

What are the key properties of 6-[(3S)-3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?

6-[(3S)-3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 464.55 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-[5-[(4-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 125019563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).