N-[(4-fluorophenyl)methyl]-3-[(2S)-3-oxo-5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide

C27H28FN5O4S — CID 93473778

About N-[(4-fluorophenyl)methyl]-3-[(2S)-3-oxo-5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide

N-[(4-fluorophenyl)methyl]-3-[(2S)-3-oxo-5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (PubChem CID 93473778) has the molecular formula C27H28FN5O4S and a molecular weight of 537.62 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-[(2S)-3-oxo-5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-3-[(2S)-3-oxo-5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
• PubChem CID: 93473778
• Molecular Formula: C27H28FN5O4S
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.18
• IUPAC Name: N-[(4-fluorophenyl)methyl]-3-[(2S)-3-oxo-5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
• SMILES: O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NC[C@H]3CCCO3)N2C1=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C27H28FN5O4S/c28-18-9-7-17(8-10-18)14-29-23(34)12-11-22-26(36)33-25(31-22)20-5-1-2-6-21(20)32-27(33)38-16-24(35)30-15-19-4-3-13-37-19/h1-2,5-10,19,22H,3-4,11-16H2,(H,29,34)(H,30,35)/t19-,22+/m1/s1
• InChIKey: GMKICYBQCBOTSV-KNQAVFIVSA-N
• XLogP: 2.91
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-[(2S)-3-oxo-5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-3-[(2S)-3-oxo-5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (CID 93473778) is N-[(4-fluorophenyl)methyl]-3-[(2S)-3-oxo-5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-[(2S)-3-oxo-5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-[(2S)-3-oxo-5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide is O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NC[C@H]3CCCO3)N2C1=O)NCc1ccc(F)cc1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-[(2S)-3-oxo-5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The InChIKey is GMKICYBQCBOTSV-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H28FN5O4S/c28-18-9-7-17(8-10-18)14-29-23(34)12-11-22-26(36)33-25(31-22)20-5-1-2-6-21(20)32-27(33)38-16-24(35)30-15-19-4-3-13-37-19/h1-2,5-10,19,22H,3-4,11-16H2,(H,29,34)(H,30,35)/t19-,22+/m1/s1.

What are the key properties of N-[(4-fluorophenyl)methyl]-3-[(2S)-3-oxo-5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

N-[(4-fluorophenyl)methyl]-3-[(2S)-3-oxo-5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide has a molecular weight of 537.62 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-3-[(2S)-3-oxo-5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide is sourced from PubChem (CID 93473778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).