N-(3-chloro-4-piperidin-1-ylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

C23H27ClN4O2S2 — CID 60525427

About N-(3-chloro-4-piperidin-1-ylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

N-(3-chloro-4-piperidin-1-ylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 60525427) has the molecular formula C23H27ClN4O2S2 and a molecular weight of 491.08 g/mol. Its IUPAC name is N-(3-chloro-4-piperidin-1-ylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-piperidin-1-ylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• PubChem CID: 60525427
• Molecular Formula: C23H27ClN4O2S2
• Molecular Weight: 491.08 g/mol
• Exact Mass: 490.13
• IUPAC Name: N-(3-chloro-4-piperidin-1-ylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• SMILES: Cc1sc2nc(CSC(C)C(=O)Nc3ccc(N4CCCCC4)c(Cl)c3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C23H27ClN4O2S2/c1-13-14(2)32-23-20(13)22(30)26-19(27-23)12-31-15(3)21(29)25-16-7-8-18(17(24)11-16)28-9-5-4-6-10-28/h7-8,11,15H,4-6,9-10,12H2,1-3H3,(H,25,29)(H,26,27,30)
• InChIKey: FZDDGFNRRGLYJU-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.08
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-piperidin-1-ylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The IUPAC name of N-(3-chloro-4-piperidin-1-ylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 60525427) is N-(3-chloro-4-piperidin-1-ylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

What is the SMILES notation for N-(3-chloro-4-piperidin-1-ylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The canonical SMILES for N-(3-chloro-4-piperidin-1-ylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is Cc1sc2nc(CSC(C)C(=O)Nc3ccc(N4CCCCC4)c(Cl)c3)[nH]c(=O)c2c1C.

What is the InChIKey of N-(3-chloro-4-piperidin-1-ylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The InChIKey is FZDDGFNRRGLYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S2/c1-13-14(2)32-23-20(13)22(30)26-19(27-23)12-31-15(3)21(29)25-16-7-8-18(17(24)11-16)28-9-5-4-6-10-28/h7-8,11,15H,4-6,9-10,12H2,1-3H3,(H,25,29)(H,26,27,30).

What are the key properties of N-(3-chloro-4-piperidin-1-ylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

N-(3-chloro-4-piperidin-1-ylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 491.08 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-piperidin-1-ylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 60525427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).