N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide

C36H43N5O5S — CID 170413576

About N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide (PubChem CID 170413576) has the molecular formula C36H43N5O5S and a molecular weight of 657.84 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide
• PubChem CID: 170413576
• Molecular Formula: C36H43N5O5S
• Molecular Weight: 657.84 g/mol
• Exact Mass: 657.30
• IUPAC Name: N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide
• SMILES: CCCc1nc2cc(CN3CCOCC3)ccc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C36H43N5O5S/c1-5-9-35-37-32-21-28(22-40-16-18-45-19-17-40)13-15-33(32)41(35)23-27-12-14-30(29(20-27)24-44-6-2)31-10-7-8-11-34(31)47(42,43)39-36-25(3)26(4)46-38-36/h7-8,10-15,20-21H,5-6,9,16-19,22-24H2,1-4H3,(H,38,39)
• InChIKey: IPKMQTANWMRWDW-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 111.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.84
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide?

The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide (CID 170413576) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide?

The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide is CCCc1nc2cc(CN3CCOCC3)ccc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.

What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide?

The InChIKey is IPKMQTANWMRWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O5S/c1-5-9-35-37-32-21-28(22-40-16-18-45-19-17-40)13-15-33(32)41(35)23-27-12-14-30(29(20-27)24-44-6-2)31-10-7-8-11-34(31)47(42,43)39-36-25(3)26(4)46-38-36/h7-8,10-15,20-21H,5-6,9,16-19,22-24H2,1-4H3,(H,38,39).

What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide?

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide has a molecular weight of 657.84 g/mol, XLogP of 6.48, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 170413576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).