N-[[5-[4-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]phenyl]-2-morpholin-4-yl-2H-thiopyran-6-yl]sulfonyl]-2,2-diphenylacetamide

C41H42N4O4S2 — CID 138744357

About N-[[5-[4-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]phenyl]-2-morpholin-4-yl-2H-thiopyran-6-yl]sulfonyl]-2,2-diphenylacetamide

N-[[5-[4-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]phenyl]-2-morpholin-4-yl-2H-thiopyran-6-yl]sulfonyl]-2,2-diphenylacetamide (PubChem CID 138744357) has the molecular formula C41H42N4O4S2 and a molecular weight of 718.95 g/mol. Its IUPAC name is N-[[5-[4-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]phenyl]-2-morpholin-4-yl-2H-thiopyran-6-yl]sulfonyl]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: N-[[5-[4-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]phenyl]-2-morpholin-4-yl-2H-thiopyran-6-yl]sulfonyl]-2,2-diphenylacetamide
• PubChem CID: 138744357
• Molecular Formula: C41H42N4O4S2
• Molecular Weight: 718.95 g/mol
• Exact Mass: 718.26
• IUPAC Name: N-[[5-[4-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]phenyl]-2-morpholin-4-yl-2H-thiopyran-6-yl]sulfonyl]-2,2-diphenylacetamide
• SMILES: CCc1nc2c(C)cc(C)cc2n1Cc1ccc(C2=C(S(=O)(=O)NC(=O)C(c3ccccc3)c3ccccc3)SC(N3CCOCC3)C=C2)cc1
• InChI: InChI=1S/C41H42N4O4S2/c1-4-36-42-39-29(3)25-28(2)26-35(39)45(36)27-30-15-17-31(18-16-30)34-19-20-37(44-21-23-49-24-22-44)50-41(34)51(47,48)43-40(46)38(32-11-7-5-8-12-32)33-13-9-6-10-14-33/h5-20,25-26,37-38H,4,21-24,27H2,1-3H3,(H,43,46)
• InChIKey: YLAVOCBSWDXPQN-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.95
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]phenyl]-2-morpholin-4-yl-2H-thiopyran-6-yl]sulfonyl]-2,2-diphenylacetamide?

The IUPAC name of N-[[5-[4-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]phenyl]-2-morpholin-4-yl-2H-thiopyran-6-yl]sulfonyl]-2,2-diphenylacetamide (CID 138744357) is N-[[5-[4-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]phenyl]-2-morpholin-4-yl-2H-thiopyran-6-yl]sulfonyl]-2,2-diphenylacetamide.

What is the SMILES notation for N-[[5-[4-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]phenyl]-2-morpholin-4-yl-2H-thiopyran-6-yl]sulfonyl]-2,2-diphenylacetamide?

The canonical SMILES for N-[[5-[4-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]phenyl]-2-morpholin-4-yl-2H-thiopyran-6-yl]sulfonyl]-2,2-diphenylacetamide is CCc1nc2c(C)cc(C)cc2n1Cc1ccc(C2=C(S(=O)(=O)NC(=O)C(c3ccccc3)c3ccccc3)SC(N3CCOCC3)C=C2)cc1.

What is the InChIKey of N-[[5-[4-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]phenyl]-2-morpholin-4-yl-2H-thiopyran-6-yl]sulfonyl]-2,2-diphenylacetamide?

The InChIKey is YLAVOCBSWDXPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N4O4S2/c1-4-36-42-39-29(3)25-28(2)26-35(39)45(36)27-30-15-17-31(18-16-30)34-19-20-37(44-21-23-49-24-22-44)50-41(34)51(47,48)43-40(46)38(32-11-7-5-8-12-32)33-13-9-6-10-14-33/h5-20,25-26,37-38H,4,21-24,27H2,1-3H3,(H,43,46).

What are the key properties of N-[[5-[4-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]phenyl]-2-morpholin-4-yl-2H-thiopyran-6-yl]sulfonyl]-2,2-diphenylacetamide?

N-[[5-[4-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]phenyl]-2-morpholin-4-yl-2H-thiopyran-6-yl]sulfonyl]-2,2-diphenylacetamide has a molecular weight of 718.95 g/mol, XLogP of 7.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-[(2-ethyl-4,6-dimethylbenzimidazol-1-yl)methyl]phenyl]-2-morpholin-4-yl-2H-thiopyran-6-yl]sulfonyl]-2,2-diphenylacetamide is sourced from PubChem (CID 138744357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).