2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1-propan-2-ylpiperidin-4-yl)propanamide

C22H32N4O2S2 — CID 42942637

About 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1-propan-2-ylpiperidin-4-yl)propanamide

2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1-propan-2-ylpiperidin-4-yl)propanamide (PubChem CID 42942637) has the molecular formula C22H32N4O2S2 and a molecular weight of 448.66 g/mol. Its IUPAC name is 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1-propan-2-ylpiperidin-4-yl)propanamide.

Molecular Properties

• Compound Name: 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1-propan-2-ylpiperidin-4-yl)propanamide
• PubChem CID: 42942637
• Molecular Formula: C22H32N4O2S2
• Molecular Weight: 448.66 g/mol
• Exact Mass: 448.20
• IUPAC Name: 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1-propan-2-ylpiperidin-4-yl)propanamide
• SMILES: CC(SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)NC1CCN(C(C)C)CC1
• InChI: InChI=1S/C22H32N4O2S2/c1-13(2)26-10-8-15(9-11-26)23-20(27)14(3)29-12-18-24-21(28)19-16-6-4-5-7-17(16)30-22(19)25-18/h13-15H,4-12H2,1-3H3,(H,23,27)(H,24,25,28)
• InChIKey: KSOQKHIDQBABDC-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.66
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1-propan-2-ylpiperidin-4-yl)propanamide?

The IUPAC name of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1-propan-2-ylpiperidin-4-yl)propanamide (CID 42942637) is 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1-propan-2-ylpiperidin-4-yl)propanamide.

What is the SMILES notation for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1-propan-2-ylpiperidin-4-yl)propanamide?

The canonical SMILES for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1-propan-2-ylpiperidin-4-yl)propanamide is CC(SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)NC1CCN(C(C)C)CC1.

What is the InChIKey of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1-propan-2-ylpiperidin-4-yl)propanamide?

The InChIKey is KSOQKHIDQBABDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S2/c1-13(2)26-10-8-15(9-11-26)23-20(27)14(3)29-12-18-24-21(28)19-16-6-4-5-7-17(16)30-22(19)25-18/h13-15H,4-12H2,1-3H3,(H,23,27)(H,24,25,28).

What are the key properties of 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1-propan-2-ylpiperidin-4-yl)propanamide?

2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1-propan-2-ylpiperidin-4-yl)propanamide has a molecular weight of 448.66 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1-propan-2-ylpiperidin-4-yl)propanamide is sourced from PubChem (CID 42942637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).