6-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C24H34N6O3S — CID 93062511

About 6-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one

6-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 93062511) has the molecular formula C24H34N6O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is 6-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 93062511
• Molecular Formula: C24H34N6O3S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.24
• IUPAC Name: 6-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: C[C@H]1CCCN(C(=O)Cn2cnc3nc(N4CCC(C(=O)N5CCCCC5)CC4)sc3c2=O)C1
• InChI: InChI=1S/C24H34N6O3S/c1-17-6-5-11-29(14-17)19(31)15-30-16-25-21-20(23(30)33)34-24(26-21)28-12-7-18(8-13-28)22(32)27-9-3-2-4-10-27/h16-18H,2-15H2,1H3/t17-/m0/s1
• InChIKey: NMNYRZUPCGAFQX-KRWDZBQOSA-N
• XLogP: 2.34
• TPSA: 91.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 6-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 93062511) is 6-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one is C[C@H]1CCCN(C(=O)Cn2cnc3nc(N4CCC(C(=O)N5CCCCC5)CC4)sc3c2=O)C1.

What is the InChIKey of 6-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The InChIKey is NMNYRZUPCGAFQX-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H34N6O3S/c1-17-6-5-11-29(14-17)19(31)15-30-16-25-21-20(23(30)33)34-24(26-21)28-12-7-18(8-13-28)22(32)27-9-3-2-4-10-27/h16-18H,2-15H2,1H3/t17-/m0/s1.

What are the key properties of 6-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

6-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 486.64 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 93062511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).