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

C36H38ClN5O5S2 — CID 86637982

IUPAC3-[4-[[3-(4-chlorophenyl)-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide
SMILESCOCCOCN(c1noc(C)c1C)S(=O)(=O)c1sc(C)cc1-c1ccc(Cn2nc(-c3ccc(Cl)cc3)c3c(C)nc(C)cc32)cc1C
InChIInChI=1S/C36H38ClN5O5S2/c1-21-16-27(19-41-32-17-22(2)38-25(5)33(32)34(39-41)28-9-11-29(37)12-10-28)8-13-30(21)31-18-23(3)48-36(31)49(43,44)42(20-46-15-14-45-7)35-24(4)26(6)47-40-35/h8-13,16-18H,14-15,19-20H2,1-7H3
InChIKeyCEYCTIKWLBAQCL-UHFFFAOYSA-N
MW720.32 g/mol
LogP8.18
Rot. Bonds12

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

3-[4-[[3-(4-chlorophenyl)-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide (PubChem CID 86637982) has the molecular formula C36H38ClN5O5S2 and a molecular weight of 720.32 g/mol. Its IUPAC name is 3-[4-[[3-(4-chlorophenyl)-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name3-[4-[[3-(4-chlorophenyl)-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide
PubChem CID86637982
Molecular FormulaC36H38ClN5O5S2
Molecular Weight720.32 g/mol
Exact Mass719.20
IUPAC Name3-[4-[[3-(4-chlorophenyl)-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide
SMILESCOCCOCN(c1noc(C)c1C)S(=O)(=O)c1sc(C)cc1-c1ccc(Cn2nc(-c3ccc(Cl)cc3)c3c(C)nc(C)cc32)cc1C
InChIInChI=1S/C36H38ClN5O5S2/c1-21-16-27(19-41-32-17-22(2)38-25(5)33(32)34(39-41)28-9-11-29(37)12-10-28)8-13-30(21)31-18-23(3)48-36(31)49(43,44)42(20-46-15-14-45-7)35-24(4)26(6)47-40-35/h8-13,16-18H,14-15,19-20H2,1-7H3
InChIKeyCEYCTIKWLBAQCL-UHFFFAOYSA-N
XLogP8.18
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.32
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 3-[4-[[3-(4-chlorophenyl)-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide?
The IUPAC name of 3-[4-[[3-(4-chlorophenyl)-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide (CID 86637982) is 3-[4-[[3-(4-chlorophenyl)-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide.
What is the SMILES notation for 3-[4-[[3-(4-chlorophenyl)-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide?
The canonical SMILES for 3-[4-[[3-(4-chlorophenyl)-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide is COCCOCN(c1noc(C)c1C)S(=O)(=O)c1sc(C)cc1-c1ccc(Cn2nc(-c3ccc(Cl)cc3)c3c(C)nc(C)cc32)cc1C.
What is the InChIKey of 3-[4-[[3-(4-chlorophenyl)-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide?
The InChIKey is CEYCTIKWLBAQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN5O5S2/c1-21-16-27(19-41-32-17-22(2)38-25(5)33(32)34(39-41)28-9-11-29(37)12-10-28)8-13-30(21)31-18-23(3)48-36(31)49(43,44)42(20-46-15-14-45-7)35-24(4)26(6)47-40-35/h8-13,16-18H,14-15,19-20H2,1-7H3.
What are the key properties of 3-[4-[[3-(4-chlorophenyl)-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide?
3-[4-[[3-(4-chlorophenyl)-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide has a molecular weight of 720.32 g/mol, XLogP of 8.18, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-chlorophenyl)-4,6-dimethylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(2-methoxyethoxymethyl)-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 86637982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).