N-butyl-2-[(2S)-3-oxo-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide

C27H31N5O3S — CID 92657551

About N-butyl-2-[(2S)-3-oxo-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide

N-butyl-2-[(2S)-3-oxo-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (PubChem CID 92657551) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-butyl-2-[(2S)-3-oxo-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-butyl-2-[(2S)-3-oxo-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
• PubChem CID: 92657551
• Molecular Formula: C27H31N5O3S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.21
• IUPAC Name: N-butyl-2-[(2S)-3-oxo-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
• SMILES: CCCCNC(=O)C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3c(C)cc(C)cc3C)N2C1=O
• InChI: InChI=1S/C27H31N5O3S/c1-5-6-11-28-22(33)14-21-26(35)32-25(29-21)19-9-7-8-10-20(19)30-27(32)36-15-23(34)31-24-17(3)12-16(2)13-18(24)4/h7-10,12-13,21H,5-6,11,14-15H2,1-4H3,(H,28,33)(H,31,34)/t21-/m0/s1
• InChIKey: PRZSGMBBKOVSAC-NRFANRHFSA-N
• XLogP: 4.25
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2S)-3-oxo-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?

The IUPAC name of N-butyl-2-[(2S)-3-oxo-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (CID 92657551) is N-butyl-2-[(2S)-3-oxo-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

What is the SMILES notation for N-butyl-2-[(2S)-3-oxo-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?

The canonical SMILES for N-butyl-2-[(2S)-3-oxo-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is CCCCNC(=O)C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3c(C)cc(C)cc3C)N2C1=O.

What is the InChIKey of N-butyl-2-[(2S)-3-oxo-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?

The InChIKey is PRZSGMBBKOVSAC-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-5-6-11-28-22(33)14-21-26(35)32-25(29-21)19-9-7-8-10-20(19)30-27(32)36-15-23(34)31-24-17(3)12-16(2)13-18(24)4/h7-10,12-13,21H,5-6,11,14-15H2,1-4H3,(H,28,33)(H,31,34)/t21-/m0/s1.

What are the key properties of N-butyl-2-[(2S)-3-oxo-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide?

N-butyl-2-[(2S)-3-oxo-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide has a molecular weight of 505.64 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(2S)-3-oxo-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is sourced from PubChem (CID 92657551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).