N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C26H32N4O2S2 — CID 60517953

About N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 60517953) has the molecular formula C26H32N4O2S2 and a molecular weight of 496.70 g/mol. Its IUPAC name is N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• PubChem CID: 60517953
• Molecular Formula: C26H32N4O2S2
• Molecular Weight: 496.70 g/mol
• Exact Mass: 496.20
• IUPAC Name: N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• SMILES: CC1CCN(Cc2ccc(NC(=O)CSCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)CC1
• InChI: InChI=1S/C26H32N4O2S2/c1-17-10-12-30(13-11-17)14-18-6-8-19(9-7-18)27-23(31)16-33-15-22-28-25(32)24-20-4-2-3-5-21(20)34-26(24)29-22/h6-9,17H,2-5,10-16H2,1H3,(H,27,31)(H,28,29,32)
• InChIKey: ZRQSUVZBSNQCIS-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.70
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 60517953) is N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

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

The canonical SMILES for N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is CC1CCN(Cc2ccc(NC(=O)CSCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)cc2)CC1.

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

The InChIKey is ZRQSUVZBSNQCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S2/c1-17-10-12-30(13-11-17)14-18-6-8-19(9-7-18)27-23(31)16-33-15-22-28-25(32)24-20-4-2-3-5-21(20)34-26(24)29-22/h6-9,17H,2-5,10-16H2,1H3,(H,27,31)(H,28,29,32).

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

N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 496.70 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 60517953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).