1-(4-chlorophenyl)-3-[2-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]urea

C24H27ClN6O3S — CID 68647446

About 1-(4-chlorophenyl)-3-[2-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]urea

1-(4-chlorophenyl)-3-[2-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]urea (PubChem CID 68647446) has the molecular formula C24H27ClN6O3S and a molecular weight of 515.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[2-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]urea
• PubChem CID: 68647446
• Molecular Formula: C24H27ClN6O3S
• Molecular Weight: 515.04 g/mol
• Exact Mass: 514.16
• IUPAC Name: 1-(4-chlorophenyl)-3-[2-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]urea
• SMILES: CN1C=C2C(=O)N(C3CCN(C(=O)C(NC(=O)Nc4ccc(Cl)cc4)c4cccs4)CC3)CN2C1
• InChI: InChI=1S/C24H27ClN6O3S/c1-28-13-19-22(32)31(15-30(19)14-28)18-8-10-29(11-9-18)23(33)21(20-3-2-12-35-20)27-24(34)26-17-6-4-16(25)5-7-17/h2-7,12-13,18,21H,8-11,14-15H2,1H3,(H2,26,27,34)
• InChIKey: YRVKSNKCXYNOAK-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 88.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[2-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]urea (CID 68647446) is 1-(4-chlorophenyl)-3-[2-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[2-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]urea is CN1C=C2C(=O)N(C3CCN(C(=O)C(NC(=O)Nc4ccc(Cl)cc4)c4cccs4)CC3)CN2C1.

What is the InChIKey of 1-(4-chlorophenyl)-3-[2-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]urea?

The InChIKey is YRVKSNKCXYNOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O3S/c1-28-13-19-22(32)31(15-30(19)14-28)18-8-10-29(11-9-18)23(33)21(20-3-2-12-35-20)27-24(34)26-17-6-4-16(25)5-7-17/h2-7,12-13,18,21H,8-11,14-15H2,1H3,(H2,26,27,34).

What are the key properties of 1-(4-chlorophenyl)-3-[2-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]urea?

1-(4-chlorophenyl)-3-[2-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]urea has a molecular weight of 515.04 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[2-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-2-oxo-1-thiophen-2-ylethyl]urea is sourced from PubChem (CID 68647446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).