N-cyclohexyl-2-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide

C29H33N5O3S — CID 5086816

About N-cyclohexyl-2-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide

N-cyclohexyl-2-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (PubChem CID 5086816) has the molecular formula C29H33N5O3S and a molecular weight of 531.68 g/mol. Its IUPAC name is N-cyclohexyl-2-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
• PubChem CID: 5086816
• Molecular Formula: C29H33N5O3S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.23
• IUPAC Name: N-cyclohexyl-2-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
• SMILES: CC(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NC4CCCCC4)C(=O)N23)cc1
• InChI: InChI=1S/C29H33N5O3S/c1-18(2)19-12-14-21(15-13-19)31-26(36)17-38-29-33-23-11-7-6-10-22(23)27-32-24(28(37)34(27)29)16-25(35)30-20-8-4-3-5-9-20/h6-7,10-15,18,20,24H,3-5,8-9,16-17H2,1-2H3,(H,30,35)(H,31,36)
• InChIKey: SKYSODUAJVMVNL-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?

The IUPAC name of N-cyclohexyl-2-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (CID 5086816) is N-cyclohexyl-2-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

What is the SMILES notation for N-cyclohexyl-2-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?

The canonical SMILES for N-cyclohexyl-2-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is CC(C)c1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NC4CCCCC4)C(=O)N23)cc1.

What is the InChIKey of N-cyclohexyl-2-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?

The InChIKey is SKYSODUAJVMVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S/c1-18(2)19-12-14-21(15-13-19)31-26(36)17-38-29-33-23-11-7-6-10-22(23)27-32-24(28(37)34(27)29)16-25(35)30-20-8-4-3-5-9-20/h6-7,10-15,18,20,24H,3-5,8-9,16-17H2,1-2H3,(H,30,35)(H,31,36).

What are the key properties of N-cyclohexyl-2-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?

N-cyclohexyl-2-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide has a molecular weight of 531.68 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[3-oxo-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is sourced from PubChem (CID 5086816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).