3-methyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-5-thiophen-3-ylpyrimidine-2,4-dione

C25H27N5O4S — CID 121445922

About 3-methyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-5-thiophen-3-ylpyrimidine-2,4-dione

3-methyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-5-thiophen-3-ylpyrimidine-2,4-dione (PubChem CID 121445922) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is 3-methyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-5-thiophen-3-ylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-methyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-5-thiophen-3-ylpyrimidine-2,4-dione
• PubChem CID: 121445922
• Molecular Formula: C25H27N5O4S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.18
• IUPAC Name: 3-methyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-5-thiophen-3-ylpyrimidine-2,4-dione
• SMILES: Cn1c(=O)c(-c2ccsc2)cn(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c1=O
• InChI: InChI=1S/C25H27N5O4S/c1-27-23(32)20(18-9-13-35-16-18)14-29(25(27)34)15-22(31)28-10-7-19(8-11-28)30-12-6-17-4-2-3-5-21(17)26-24(30)33/h2-5,9,13-14,16,19H,6-8,10-12,15H2,1H3,(H,26,33)
• InChIKey: PQRSWZKQCHKIGU-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 96.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-5-thiophen-3-ylpyrimidine-2,4-dione?

The IUPAC name of 3-methyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-5-thiophen-3-ylpyrimidine-2,4-dione (CID 121445922) is 3-methyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-5-thiophen-3-ylpyrimidine-2,4-dione.

What is the SMILES notation for 3-methyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-5-thiophen-3-ylpyrimidine-2,4-dione?

The canonical SMILES for 3-methyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-5-thiophen-3-ylpyrimidine-2,4-dione is Cn1c(=O)c(-c2ccsc2)cn(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)c1=O.

What is the InChIKey of 3-methyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-5-thiophen-3-ylpyrimidine-2,4-dione?

The InChIKey is PQRSWZKQCHKIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-27-23(32)20(18-9-13-35-16-18)14-29(25(27)34)15-22(31)28-10-7-19(8-11-28)30-12-6-17-4-2-3-5-21(17)26-24(30)33/h2-5,9,13-14,16,19H,6-8,10-12,15H2,1H3,(H,26,33).

What are the key properties of 3-methyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-5-thiophen-3-ylpyrimidine-2,4-dione?

3-methyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-5-thiophen-3-ylpyrimidine-2,4-dione has a molecular weight of 493.59 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-5-thiophen-3-ylpyrimidine-2,4-dione is sourced from PubChem (CID 121445922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).