N-butyl-3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide

C27H31N5O4S — CID 92694455

About N-butyl-3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide

N-butyl-3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (PubChem CID 92694455) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-butyl-3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-butyl-3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
• PubChem CID: 92694455
• Molecular Formula: C27H31N5O4S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.21
• IUPAC Name: N-butyl-3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
• SMILES: CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(OCC)cc3)N2C1=O
• InChI: InChI=1S/C27H31N5O4S/c1-3-5-16-28-23(33)15-14-22-26(35)32-25(30-22)20-8-6-7-9-21(20)31-27(32)37-17-24(34)29-18-10-12-19(13-11-18)36-4-2/h6-13,22H,3-5,14-17H2,1-2H3,(H,28,33)(H,29,34)/t22-/m1/s1
• InChIKey: UCOOZSWDBWDRTL-JOCHJYFZSA-N
• XLogP: 4.11
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The IUPAC name of N-butyl-3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (CID 92694455) is N-butyl-3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide.

What is the SMILES notation for N-butyl-3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The canonical SMILES for N-butyl-3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide is CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(OCC)cc3)N2C1=O.

What is the InChIKey of N-butyl-3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The InChIKey is UCOOZSWDBWDRTL-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-3-5-16-28-23(33)15-14-22-26(35)32-25(30-22)20-8-6-7-9-21(20)31-27(32)37-17-24(34)29-18-10-12-19(13-11-18)36-4-2/h6-13,22H,3-5,14-17H2,1-2H3,(H,28,33)(H,29,34)/t22-/m1/s1.

What are the key properties of N-butyl-3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

N-butyl-3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide has a molecular weight of 521.64 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-3-[(2R)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide is sourced from PubChem (CID 92694455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).