N-hydroxy-2-[[2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]-1,3-thiazole-4-carboxamide

C28H25N9O3S — CID 159823187

About N-hydroxy-2-[[2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]-1,3-thiazole-4-carboxamide

N-hydroxy-2-[[2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]-1,3-thiazole-4-carboxamide (PubChem CID 159823187) has the molecular formula C28H25N9O3S and a molecular weight of 567.64 g/mol. Its IUPAC name is N-hydroxy-2-[[2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-2-[[2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]-1,3-thiazole-4-carboxamide
• PubChem CID: 159823187
• Molecular Formula: C28H25N9O3S
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.18
• IUPAC Name: N-hydroxy-2-[[2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]-1,3-thiazole-4-carboxamide
• SMILES: CC[C@H](Nc1nccc2[nH]cnc12)c1nc2cccc(CNc3nc(C(=O)NO)cs3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H25N9O3S/c1-2-18(33-24-23-20(11-12-29-24)31-15-32-23)25-34-19-10-6-7-16(13-30-28-35-21(14-41-28)26(38)36-40)22(19)27(39)37(25)17-8-4-3-5-9-17/h3-12,14-15,18,40H,2,13H2,1H3,(H,29,33)(H,30,35)(H,31,32)(H,36,38)/t18-/m0/s1
• InChIKey: GACOYEKNQKEEGZ-SFHVURJKSA-N
• XLogP: 4.41
• TPSA: 162.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[[2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-hydroxy-2-[[2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]-1,3-thiazole-4-carboxamide (CID 159823187) is N-hydroxy-2-[[2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-hydroxy-2-[[2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-hydroxy-2-[[2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]-1,3-thiazole-4-carboxamide is CC[C@H](Nc1nccc2[nH]cnc12)c1nc2cccc(CNc3nc(C(=O)NO)cs3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of N-hydroxy-2-[[2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]-1,3-thiazole-4-carboxamide?

The InChIKey is GACOYEKNQKEEGZ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H25N9O3S/c1-2-18(33-24-23-20(11-12-29-24)31-15-32-23)25-34-19-10-6-7-16(13-30-28-35-21(14-41-28)26(38)36-40)22(19)27(39)37(25)17-8-4-3-5-9-17/h3-12,14-15,18,40H,2,13H2,1H3,(H,29,33)(H,30,35)(H,31,32)(H,36,38)/t18-/m0/s1.

What are the key properties of N-hydroxy-2-[[2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]-1,3-thiazole-4-carboxamide?

N-hydroxy-2-[[2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]-1,3-thiazole-4-carboxamide has a molecular weight of 567.64 g/mol, XLogP of 4.41, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2-[[2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-4-oxo-3-phenylquinazolin-5-yl]methylamino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 159823187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).