3-(cyclohexylmethyl)-2-(7-methyl-1H-indazol-5-yl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

C33H40N6O3S — CID 59554920

About 3-(cyclohexylmethyl)-2-(7-methyl-1H-indazol-5-yl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

3-(cyclohexylmethyl)-2-(7-methyl-1H-indazol-5-yl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (PubChem CID 59554920) has the molecular formula C33H40N6O3S and a molecular weight of 600.79 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-2-(7-methyl-1H-indazol-5-yl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(cyclohexylmethyl)-2-(7-methyl-1H-indazol-5-yl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
• PubChem CID: 59554920
• Molecular Formula: C33H40N6O3S
• Molecular Weight: 600.79 g/mol
• Exact Mass: 600.29
• IUPAC Name: 3-(cyclohexylmethyl)-2-(7-methyl-1H-indazol-5-yl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(C2SC(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CC2CCCCC2)cc2cn[nH]c12
• InChI: InChI=1S/C33H40N6O3S/c1-21-15-24(16-25-18-34-36-30(21)25)32-39(19-22-7-3-2-4-8-22)31(41)28(43-32)17-29(40)37-13-11-26(12-14-37)38-20-23-9-5-6-10-27(23)35-33(38)42/h5-6,9-10,15-16,18,22,26,28,32H,2-4,7-8,11-14,17,19-20H2,1H3,(H,34,36)(H,35,42)
• InChIKey: BRLJOQDFYYFSJN-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 101.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.79
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-2-(7-methyl-1H-indazol-5-yl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The IUPAC name of 3-(cyclohexylmethyl)-2-(7-methyl-1H-indazol-5-yl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (CID 59554920) is 3-(cyclohexylmethyl)-2-(7-methyl-1H-indazol-5-yl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(cyclohexylmethyl)-2-(7-methyl-1H-indazol-5-yl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(cyclohexylmethyl)-2-(7-methyl-1H-indazol-5-yl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is Cc1cc(C2SC(CC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)N2CC2CCCCC2)cc2cn[nH]c12.

What is the InChIKey of 3-(cyclohexylmethyl)-2-(7-methyl-1H-indazol-5-yl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

The InChIKey is BRLJOQDFYYFSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3S/c1-21-15-24(16-25-18-34-36-30(21)25)32-39(19-22-7-3-2-4-8-22)31(41)28(43-32)17-29(40)37-13-11-26(12-14-37)38-20-23-9-5-6-10-27(23)35-33(38)42/h5-6,9-10,15-16,18,22,26,28,32H,2-4,7-8,11-14,17,19-20H2,1H3,(H,34,36)(H,35,42).

What are the key properties of 3-(cyclohexylmethyl)-2-(7-methyl-1H-indazol-5-yl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?

3-(cyclohexylmethyl)-2-(7-methyl-1H-indazol-5-yl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one has a molecular weight of 600.79 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclohexylmethyl)-2-(7-methyl-1H-indazol-5-yl)-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 59554920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).