3,5-dimethyl-N-[4-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-1,2-oxazole-4-sulfonamide;2-methoxy-5-methyl-N-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]benzenesulfonamide

C₄₃H₅₃N₉O₆S₄ — CID 158783660

About 3,5-dimethyl-N-[4-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-1,2-oxazole-4-sulfonamide;2-methoxy-5-methyl-N-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]benzenesulfonamide

3,5-dimethyl-N-[4-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-1,2-oxazole-4-sulfonamide;2-methoxy-5-methyl-N-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]benzenesulfonamide (PubChem CID 158783660) has the molecular formula C₄₃H₅₃N₉O₆S₄ and a molecular weight of 920.22 g/mol. Its IUPAC name is 3,5-dimethyl-N-[4-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-1,2-oxazole-4-sulfonamide;2-methoxy-5-methyl-N-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3,5-dimethyl-N-[4-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-1,2-oxazole-4-sulfonamide;2-methoxy-5-methyl-N-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]benzenesulfonamide
• PubChem CID: 158783660
• Molecular Formula: C₄₃H₅₃N₉O₆S₄
• Molecular Weight: 920.22 g/mol
• Exact Mass: 919.30
• IUPAC Name: 3,5-dimethyl-N-[4-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-1,2-oxazole-4-sulfonamide;2-methoxy-5-methyl-N-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]benzenesulfonamide
• SMILES: COc1ccc(C)cc1S(=O)(=O)NC1CCC(CNc2nc(-c3ccncc3)cs2)CC1.Cc1noc(C)c1S(=O)(=O)NC1CCC(CNc2nc(-c3ccccn3)cs2)CC1
• InChI: InChI=1S/C23H28N4O3S2.C20H25N5O3S2/c1-16-3-8-21(30-2)22(13-16)32(28,29)27-19-6-4-17(5-7-19)14-25-23-26-20(15-31-23)18-9-11-24-12-10-18;1-13-19(14(2)28-24-13)30(26,27)25-16-8-6-15(7-9-16)11-22-20-23-18(12-29-20)17-5-3-4-10-21-17/h3,8-13,15,17,19,27H,4-7,14H2,1-2H3,(H,25,26);3-5,10,12,15-16,25H,6-9,11H2,1-2H3,(H,22,23)
• InChIKey: IRKBFBWUYWHWFA-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 203.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.22
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[4-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-1,2-oxazole-4-sulfonamide;2-methoxy-5-methyl-N-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]benzenesulfonamide?

The IUPAC name of 3,5-dimethyl-N-[4-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-1,2-oxazole-4-sulfonamide;2-methoxy-5-methyl-N-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]benzenesulfonamide (CID 158783660) is 3,5-dimethyl-N-[4-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-1,2-oxazole-4-sulfonamide;2-methoxy-5-methyl-N-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]benzenesulfonamide.

What is the SMILES notation for 3,5-dimethyl-N-[4-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-1,2-oxazole-4-sulfonamide;2-methoxy-5-methyl-N-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]benzenesulfonamide?

The canonical SMILES for 3,5-dimethyl-N-[4-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-1,2-oxazole-4-sulfonamide;2-methoxy-5-methyl-N-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]benzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)NC1CCC(CNc2nc(-c3ccncc3)cs2)CC1.Cc1noc(C)c1S(=O)(=O)NC1CCC(CNc2nc(-c3ccccn3)cs2)CC1.

What is the InChIKey of 3,5-dimethyl-N-[4-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-1,2-oxazole-4-sulfonamide;2-methoxy-5-methyl-N-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]benzenesulfonamide?

The InChIKey is IRKBFBWUYWHWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2.C20H25N5O3S2/c1-16-3-8-21(30-2)22(13-16)32(28,29)27-19-6-4-17(5-7-19)14-25-23-26-20(15-31-23)18-9-11-24-12-10-18;1-13-19(14(2)28-24-13)30(26,27)25-16-8-6-15(7-9-16)11-22-20-23-18(12-29-20)17-5-3-4-10-21-17/h3,8-13,15,17,19,27H,4-7,14H2,1-2H3,(H,25,26);3-5,10,12,15-16,25H,6-9,11H2,1-2H3,(H,22,23).

What are the key properties of 3,5-dimethyl-N-[4-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-1,2-oxazole-4-sulfonamide;2-methoxy-5-methyl-N-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]benzenesulfonamide?

3,5-dimethyl-N-[4-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-1,2-oxazole-4-sulfonamide;2-methoxy-5-methyl-N-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]benzenesulfonamide has a molecular weight of 920.22 g/mol, XLogP of 8.23, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-N-[4-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-1,2-oxazole-4-sulfonamide;2-methoxy-5-methyl-N-[4-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 158783660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158783660 — identifiers, structure, computed properties (public domain)

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