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

C26H29N5O4S — CID 92694463

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

N-butyl-3-[(2R)-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (PubChem CID 92694463) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-butyl-3-[(2R)-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-butyl-3-[(2R)-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
• PubChem CID: 92694463
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: N-butyl-3-[(2R)-5-[2-(2-methoxyanilino)-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)Nc3ccccc3OC)N2C1=O
• InChI: InChI=1S/C26H29N5O4S/c1-3-4-15-27-22(32)14-13-20-25(34)31-24(29-20)17-9-5-6-10-18(17)30-26(31)36-16-23(33)28-19-11-7-8-12-21(19)35-2/h5-12,20H,3-4,13-16H2,1-2H3,(H,27,32)(H,28,33)/t20-/m1/s1
• InChIKey: XSAMOWJRLPQXFL-HXUWFJFHSA-N
• XLogP: 3.72
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	3.72
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-(2-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The IUPAC name of N-butyl-3-[(2R)-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (CID 92694463) is N-butyl-3-[(2R)-5-[2-(2-methoxyanilino)-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-(2-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The canonical SMILES for N-butyl-3-[(2R)-5-[2-(2-methoxyanilino)-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)Nc3ccccc3OC)N2C1=O.

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

The InChIKey is XSAMOWJRLPQXFL-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-3-4-15-27-22(32)14-13-20-25(34)31-24(29-20)17-9-5-6-10-18(17)30-26(31)36-16-23(33)28-19-11-7-8-12-21(19)35-2/h5-12,20H,3-4,13-16H2,1-2H3,(H,27,32)(H,28,33)/t20-/m1/s1.

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

N-butyl-3-[(2R)-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide has a molecular weight of 507.62 g/mol, XLogP of 3.72, 10 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-(2-methoxyanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide is sourced from PubChem (CID 92694463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).