N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]pyridine-3-carboxamide

C31H25N5O5S — CID 90961005

About N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]pyridine-3-carboxamide

N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]pyridine-3-carboxamide (PubChem CID 90961005) has the molecular formula C31H25N5O5S and a molecular weight of 579.64 g/mol. Its IUPAC name is N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]pyridine-3-carboxamide
• PubChem CID: 90961005
• Molecular Formula: C31H25N5O5S
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.16
• IUPAC Name: N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]pyridine-3-carboxamide
• SMILES: Cn1c(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc2ccc(Oc3ccc(NC(=O)c4cccnc4)cc3)cc21
• InChI: InChI=1S/C31H25N5O5S/c1-36-26-16-24(41-23-10-6-21(7-11-23)33-29(37)20-3-2-14-32-17-20)12-13-25(26)34-28(36)18-40-22-8-4-19(5-9-22)15-27-30(38)35-31(39)42-27/h2-14,16-17,38H,15,18H2,1H3,(H,33,37)(H,35,39)
• InChIKey: MUCVUACPWRNEFM-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 131.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]pyridine-3-carboxamide (CID 90961005) is N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]pyridine-3-carboxamide is Cn1c(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc2ccc(Oc3ccc(NC(=O)c4cccnc4)cc3)cc21.

What is the InChIKey of N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]pyridine-3-carboxamide?

The InChIKey is MUCVUACPWRNEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O5S/c1-36-26-16-24(41-23-10-6-21(7-11-23)33-29(37)20-3-2-14-32-17-20)12-13-25(26)34-28(36)18-40-22-8-4-19(5-9-22)15-27-30(38)35-31(39)42-27/h2-14,16-17,38H,15,18H2,1H3,(H,33,37)(H,35,39).

What are the key properties of N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]pyridine-3-carboxamide?

N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]pyridine-3-carboxamide has a molecular weight of 579.64 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 90961005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).