1-hydroxy-3-(4-methoxyphenyl)-1-[3-[2-[2-(oxan-4-yl)ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea

C29H30N4O4S — CID 88948726

About 1-hydroxy-3-(4-methoxyphenyl)-1-[3-[2-[2-(oxan-4-yl)ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea

1-hydroxy-3-(4-methoxyphenyl)-1-[3-[2-[2-(oxan-4-yl)ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea (PubChem CID 88948726) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 1-hydroxy-3-(4-methoxyphenyl)-1-[3-[2-[2-(oxan-4-yl)ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-hydroxy-3-(4-methoxyphenyl)-1-[3-[2-[2-(oxan-4-yl)ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea
• PubChem CID: 88948726
• Molecular Formula: C29H30N4O4S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.20
• IUPAC Name: 1-hydroxy-3-(4-methoxyphenyl)-1-[3-[2-[2-(oxan-4-yl)ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea
• SMILES: COc1ccc(NC(=O)N(O)c2cccc(-c3sc(CCC4CCOCC4)nc3-c3ccncc3)c2)cc1
• InChI: InChI=1S/C29H30N4O4S/c1-36-25-8-6-23(7-9-25)31-29(34)33(35)24-4-2-3-22(19-24)28-27(21-11-15-30-16-12-21)32-26(38-28)10-5-20-13-17-37-18-14-20/h2-4,6-9,11-12,15-16,19-20,35H,5,10,13-14,17-18H2,1H3,(H,31,34)
• InChIKey: NEALAAZWYLMCNX-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 1-hydroxy-3-(4-methoxyphenyl)-1-[3-[2-[2-(oxan-4-yl)ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea?

The IUPAC name of 1-hydroxy-3-(4-methoxyphenyl)-1-[3-[2-[2-(oxan-4-yl)ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea (CID 88948726) is 1-hydroxy-3-(4-methoxyphenyl)-1-[3-[2-[2-(oxan-4-yl)ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea.

What is the SMILES notation for 1-hydroxy-3-(4-methoxyphenyl)-1-[3-[2-[2-(oxan-4-yl)ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea?

The canonical SMILES for 1-hydroxy-3-(4-methoxyphenyl)-1-[3-[2-[2-(oxan-4-yl)ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea is COc1ccc(NC(=O)N(O)c2cccc(-c3sc(CCC4CCOCC4)nc3-c3ccncc3)c2)cc1.

What is the InChIKey of 1-hydroxy-3-(4-methoxyphenyl)-1-[3-[2-[2-(oxan-4-yl)ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea?

The InChIKey is NEALAAZWYLMCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-36-25-8-6-23(7-9-25)31-29(34)33(35)24-4-2-3-22(19-24)28-27(21-11-15-30-16-12-21)32-26(38-28)10-5-20-13-17-37-18-14-20/h2-4,6-9,11-12,15-16,19-20,35H,5,10,13-14,17-18H2,1H3,(H,31,34).

What are the key properties of 1-hydroxy-3-(4-methoxyphenyl)-1-[3-[2-[2-(oxan-4-yl)ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea?

1-hydroxy-3-(4-methoxyphenyl)-1-[3-[2-[2-(oxan-4-yl)ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea has a molecular weight of 530.65 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-3-(4-methoxyphenyl)-1-[3-[2-[2-(oxan-4-yl)ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea is sourced from PubChem (CID 88948726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).