2-[3-(cyclohexylmethyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]benzonitrile

C32H37N5O3S — CID 59555106

About 2-[3-(cyclohexylmethyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]benzonitrile

2-[3-(cyclohexylmethyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]benzonitrile (PubChem CID 59555106) has the molecular formula C32H37N5O3S and a molecular weight of 571.75 g/mol. Its IUPAC name is 2-[3-(cyclohexylmethyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-(cyclohexylmethyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]benzonitrile
• PubChem CID: 59555106
• Molecular Formula: C32H37N5O3S
• Molecular Weight: 571.75 g/mol
• Exact Mass: 571.26
• IUPAC Name: 2-[3-(cyclohexylmethyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]benzonitrile
• SMILES: N#Cc1ccccc1C1SC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N1CC1CCCCC1
• InChI: InChI=1S/C32H37N5O3S/c33-19-23-10-4-6-12-26(23)31-37(20-22-8-2-1-3-9-22)30(39)28(41-31)18-29(38)35-16-14-25(15-17-35)36-21-24-11-5-7-13-27(24)34-32(36)40/h4-7,10-13,22,25,28,31H,1-3,8-9,14-18,20-21H2,(H,34,40)
• InChIKey: OMEXQQAKLOYVEH-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 96.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.75
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-(cyclohexylmethyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]benzonitrile (CID 59555106) is 2-[3-(cyclohexylmethyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]benzonitrile.

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

The canonical SMILES for 2-[3-(cyclohexylmethyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]benzonitrile is N#Cc1ccccc1C1SC(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N1CC1CCCCC1.

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

The InChIKey is OMEXQQAKLOYVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3S/c33-19-23-10-4-6-12-26(23)31-37(20-22-8-2-1-3-9-22)30(39)28(41-31)18-29(38)35-16-14-25(15-17-35)36-21-24-11-5-7-13-27(24)34-32(36)40/h4-7,10-13,22,25,28,31H,1-3,8-9,14-18,20-21H2,(H,34,40).

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

2-[3-(cyclohexylmethyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]benzonitrile has a molecular weight of 571.75 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(cyclohexylmethyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]benzonitrile is sourced from PubChem (CID 59555106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).