3'-(3,3-dimethylbutyl)-5'-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]spiro[1,2-dihydroindene-3,2'-1,3-thiazolidine]-4'-one;molecular hydrogen

C32H42N4O3S — CID 160658713

About 3'-(3,3-dimethylbutyl)-5'-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]spiro[1,2-dihydroindene-3,2'-1,3-thiazolidine]-4'-one;molecular hydrogen

3'-(3,3-dimethylbutyl)-5'-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]spiro[1,2-dihydroindene-3,2'-1,3-thiazolidine]-4'-one;molecular hydrogen (PubChem CID 160658713) has the molecular formula C32H42N4O3S and a molecular weight of 562.78 g/mol. Its IUPAC name is 3'-(3,3-dimethylbutyl)-5'-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]spiro[1,2-dihydroindene-3,2'-1,3-thiazolidine]-4'-one;molecular hydrogen.

Molecular Properties

• Compound Name: 3'-(3,3-dimethylbutyl)-5'-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]spiro[1,2-dihydroindene-3,2'-1,3-thiazolidine]-4'-one;molecular hydrogen
• PubChem CID: 160658713
• Molecular Formula: C32H42N4O3S
• Molecular Weight: 562.78 g/mol
• Exact Mass: 562.30
• IUPAC Name: 3'-(3,3-dimethylbutyl)-5'-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]spiro[1,2-dihydroindene-3,2'-1,3-thiazolidine]-4'-one;molecular hydrogen
• SMILES: CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC12CCc1ccccc12.[H][H]
• InChI: InChI=1S/C32H40N4O3S.H2/c1-31(2,3)16-19-36-29(38)27(40-32(36)15-12-22-8-4-6-10-25(22)32)20-28(37)34-17-13-24(14-18-34)35-21-23-9-5-7-11-26(23)33-30(35)39;/h4-11,24,27H,12-21H2,1-3H3,(H,33,39);1H
• InChIKey: RLJRZCSYUDWXBR-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.78
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3'-(3,3-dimethylbutyl)-5'-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]spiro[1,2-dihydroindene-3,2'-1,3-thiazolidine]-4'-one;molecular hydrogen?

The IUPAC name of 3'-(3,3-dimethylbutyl)-5'-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]spiro[1,2-dihydroindene-3,2'-1,3-thiazolidine]-4'-one;molecular hydrogen (CID 160658713) is 3'-(3,3-dimethylbutyl)-5'-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]spiro[1,2-dihydroindene-3,2'-1,3-thiazolidine]-4'-one;molecular hydrogen.

What is the SMILES notation for 3'-(3,3-dimethylbutyl)-5'-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]spiro[1,2-dihydroindene-3,2'-1,3-thiazolidine]-4'-one;molecular hydrogen?

The canonical SMILES for 3'-(3,3-dimethylbutyl)-5'-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]spiro[1,2-dihydroindene-3,2'-1,3-thiazolidine]-4'-one;molecular hydrogen is CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC12CCc1ccccc12.[H][H].

What is the InChIKey of 3'-(3,3-dimethylbutyl)-5'-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]spiro[1,2-dihydroindene-3,2'-1,3-thiazolidine]-4'-one;molecular hydrogen?

The InChIKey is RLJRZCSYUDWXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3S.H2/c1-31(2,3)16-19-36-29(38)27(40-32(36)15-12-22-8-4-6-10-25(22)32)20-28(37)34-17-13-24(14-18-34)35-21-23-9-5-7-11-26(23)33-30(35)39;/h4-11,24,27H,12-21H2,1-3H3,(H,33,39);1H.

What are the key properties of 3'-(3,3-dimethylbutyl)-5'-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]spiro[1,2-dihydroindene-3,2'-1,3-thiazolidine]-4'-one;molecular hydrogen?

3'-(3,3-dimethylbutyl)-5'-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]spiro[1,2-dihydroindene-3,2'-1,3-thiazolidine]-4'-one;molecular hydrogen has a molecular weight of 562.78 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(3,3-dimethylbutyl)-5'-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]spiro[1,2-dihydroindene-3,2'-1,3-thiazolidine]-4'-one;molecular hydrogen is sourced from PubChem (CID 160658713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).