N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(3-methoxy-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-(2-methoxyethoxy)phenyl]-5-methylthiophene-2-sulfonamide

C29H33N5O6S2 — CID 25049853

About N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(3-methoxy-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-(2-methoxyethoxy)phenyl]-5-methylthiophene-2-sulfonamide

N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(3-methoxy-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-(2-methoxyethoxy)phenyl]-5-methylthiophene-2-sulfonamide (PubChem CID 25049853) has the molecular formula C29H33N5O6S2 and a molecular weight of 611.75 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(3-methoxy-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-(2-methoxyethoxy)phenyl]-5-methylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(3-methoxy-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-(2-methoxyethoxy)phenyl]-5-methylthiophene-2-sulfonamide
• PubChem CID: 25049853
• Molecular Formula: C29H33N5O6S2
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.19
• IUPAC Name: N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(3-methoxy-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-(2-methoxyethoxy)phenyl]-5-methylthiophene-2-sulfonamide
• SMILES: COCCOc1cc(Cn2nc(OC)c3c(C)nc(C)cc32)ccc1-c1cc(C)sc1S(=O)(=O)Nc1noc(C)c1C
• InChI: InChI=1S/C29H33N5O6S2/c1-16-12-24-26(19(4)30-16)28(38-7)31-34(24)15-21-8-9-22(25(14-21)39-11-10-37-6)23-13-17(2)41-29(23)42(35,36)33-27-18(3)20(5)40-32-27/h8-9,12-14H,10-11,15H2,1-7H3,(H,32,33)
• InChIKey: MPYFMFMIHZYJNM-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 130.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(3-methoxy-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-(2-methoxyethoxy)phenyl]-5-methylthiophene-2-sulfonamide?

The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(3-methoxy-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-(2-methoxyethoxy)phenyl]-5-methylthiophene-2-sulfonamide (CID 25049853) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(3-methoxy-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-(2-methoxyethoxy)phenyl]-5-methylthiophene-2-sulfonamide.

What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(3-methoxy-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-(2-methoxyethoxy)phenyl]-5-methylthiophene-2-sulfonamide?

The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(3-methoxy-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-(2-methoxyethoxy)phenyl]-5-methylthiophene-2-sulfonamide is COCCOc1cc(Cn2nc(OC)c3c(C)nc(C)cc32)ccc1-c1cc(C)sc1S(=O)(=O)Nc1noc(C)c1C.

What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(3-methoxy-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-(2-methoxyethoxy)phenyl]-5-methylthiophene-2-sulfonamide?

The InChIKey is MPYFMFMIHZYJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O6S2/c1-16-12-24-26(19(4)30-16)28(38-7)31-34(24)15-21-8-9-22(25(14-21)39-11-10-37-6)23-13-17(2)41-29(23)42(35,36)33-27-18(3)20(5)40-32-27/h8-9,12-14H,10-11,15H2,1-7H3,(H,32,33).

What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(3-methoxy-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-(2-methoxyethoxy)phenyl]-5-methylthiophene-2-sulfonamide?

N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(3-methoxy-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-(2-methoxyethoxy)phenyl]-5-methylthiophene-2-sulfonamide has a molecular weight of 611.75 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(3-methoxy-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl)methyl]-2-(2-methoxyethoxy)phenyl]-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 25049853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).