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

C34H43N5O6S2 — CID 59145800

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[2-(ethoxymethyl)-4-[(6-ethyl-3,4-dimethylpyrazolo[4,5-c]pyridin-1-yl)methyl]phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide
SMILESCCOCc1cc(Cn2nc(C)c3c(C)nc(CC)cc32)ccc1-c1cc(C)sc1S(=O)(=O)N(COCCOC)c1noc(C)c1C
InChIInChI=1S/C34H43N5O6S2/c1-9-28-17-31-32(23(5)35-28)24(6)36-38(31)18-26-11-12-29(27(16-26)19-43-10-2)30-15-21(3)46-34(30)47(40,41)39(20-44-14-13-42-8)33-22(4)25(7)45-37-33/h11-12,15-17H,9-10,13-14,18-20H2,1-8H3
InChIKeyCFJMDDXYXWSHRK-UHFFFAOYSA-N
MW681.88 g/mol
LogP6.65
Rot. Bonds15

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

N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[2-(ethoxymethyl)-4-[(6-ethyl-3,4-dimethylpyrazolo[4,5-c]pyridin-1-yl)methyl]phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide (PubChem CID 59145800) has the molecular formula C34H43N5O6S2 and a molecular weight of 681.88 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[2-(ethoxymethyl)-4-[(6-ethyl-3,4-dimethylpyrazolo[4,5-c]pyridin-1-yl)methyl]phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[2-(ethoxymethyl)-4-[(6-ethyl-3,4-dimethylpyrazolo[4,5-c]pyridin-1-yl)methyl]phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide
PubChem CID59145800
Molecular FormulaC34H43N5O6S2
Molecular Weight681.88 g/mol
Exact Mass681.27
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[2-(ethoxymethyl)-4-[(6-ethyl-3,4-dimethylpyrazolo[4,5-c]pyridin-1-yl)methyl]phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide
SMILESCCOCc1cc(Cn2nc(C)c3c(C)nc(CC)cc32)ccc1-c1cc(C)sc1S(=O)(=O)N(COCCOC)c1noc(C)c1C
InChIInChI=1S/C34H43N5O6S2/c1-9-28-17-31-32(23(5)35-28)24(6)36-38(31)18-26-11-12-29(27(16-26)19-43-10-2)30-15-21(3)46-34(30)47(40,41)39(20-44-14-13-42-8)33-22(4)25(7)45-37-33/h11-12,15-17H,9-10,13-14,18-20H2,1-8H3
InChIKeyCFJMDDXYXWSHRK-UHFFFAOYSA-N
XLogP6.65
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.88
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[2-(ethoxymethyl)-4-[(6-ethyl-3,4-dimethylpyrazolo[4,5-c]pyridin-1-yl)methyl]phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[2-(ethoxymethyl)-4-[(6-ethyl-3,4-dimethylpyrazolo[4,5-c]pyridin-1-yl)methyl]phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide (CID 59145800) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[2-(ethoxymethyl)-4-[(6-ethyl-3,4-dimethylpyrazolo[4,5-c]pyridin-1-yl)methyl]phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[2-(ethoxymethyl)-4-[(6-ethyl-3,4-dimethylpyrazolo[4,5-c]pyridin-1-yl)methyl]phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[2-(ethoxymethyl)-4-[(6-ethyl-3,4-dimethylpyrazolo[4,5-c]pyridin-1-yl)methyl]phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide is CCOCc1cc(Cn2nc(C)c3c(C)nc(CC)cc32)ccc1-c1cc(C)sc1S(=O)(=O)N(COCCOC)c1noc(C)c1C.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[2-(ethoxymethyl)-4-[(6-ethyl-3,4-dimethylpyrazolo[4,5-c]pyridin-1-yl)methyl]phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide?
The InChIKey is CFJMDDXYXWSHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O6S2/c1-9-28-17-31-32(23(5)35-28)24(6)36-38(31)18-26-11-12-29(27(16-26)19-43-10-2)30-15-21(3)46-34(30)47(40,41)39(20-44-14-13-42-8)33-22(4)25(7)45-37-33/h11-12,15-17H,9-10,13-14,18-20H2,1-8H3.
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[2-(ethoxymethyl)-4-[(6-ethyl-3,4-dimethylpyrazolo[4,5-c]pyridin-1-yl)methyl]phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[2-(ethoxymethyl)-4-[(6-ethyl-3,4-dimethylpyrazolo[4,5-c]pyridin-1-yl)methyl]phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide has a molecular weight of 681.88 g/mol, XLogP of 6.65, 15 rotatable bonds, 0 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-[2-(ethoxymethyl)-4-[(6-ethyl-3,4-dimethylpyrazolo[4,5-c]pyridin-1-yl)methyl]phenyl]-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 59145800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).