N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-1-benzothiophene-2-sulfonamide

C35H31N5O3S2 — CID 25051486

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-1-benzothiophene-2-sulfonamide
SMILESCCc1cc2c(c(C)n1)c(-c1ccccc1)nn2Cc1ccc(-c2c(S(=O)(=O)Nc3noc(C)c3C)sc3ccccc23)cc1
InChIInChI=1S/C35H31N5O3S2/c1-5-27-19-29-31(22(3)36-27)33(26-11-7-6-8-12-26)37-40(29)20-24-15-17-25(18-16-24)32-28-13-9-10-14-30(28)44-35(32)45(41,42)39-34-21(2)23(4)43-38-34/h6-19H,5,20H2,1-4H3,(H,38,39)
InChIKeyMIJSWRMHPBTBNC-UHFFFAOYSA-N
MW633.80 g/mol
LogP8.30
Rot. Bonds8

About N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-1-benzothiophene-2-sulfonamide

N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-1-benzothiophene-2-sulfonamide (PubChem CID 25051486) has the molecular formula C35H31N5O3S2 and a molecular weight of 633.80 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-1-benzothiophene-2-sulfonamide
PubChem CID25051486
Molecular FormulaC35H31N5O3S2
Molecular Weight633.80 g/mol
Exact Mass633.19
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-1-benzothiophene-2-sulfonamide
SMILESCCc1cc2c(c(C)n1)c(-c1ccccc1)nn2Cc1ccc(-c2c(S(=O)(=O)Nc3noc(C)c3C)sc3ccccc23)cc1
InChIInChI=1S/C35H31N5O3S2/c1-5-27-19-29-31(22(3)36-27)33(26-11-7-6-8-12-26)37-40(29)20-24-15-17-25(18-16-24)32-28-13-9-10-14-30(28)44-35(32)45(41,42)39-34-21(2)23(4)43-38-34/h6-19H,5,20H2,1-4H3,(H,38,39)
InChIKeyMIJSWRMHPBTBNC-UHFFFAOYSA-N
XLogP8.30
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-1-benzothiophene-2-sulfonamide with MolForge

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Related Compounds

1-benzyl-6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridine
CID 141188146
3-[2-(ethoxymethyl)-4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonic acid;N-(2-methoxyethoxymethyl)-4,5-dimethyl-1,2-oxazol-3-amine
CID 172754972
3-[4-[[6-ethyl-3-(4-methoxyphenyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]methyl]-2-methylphenyl]-5-methylthiophene-2-sulfonic acid
CID 57476492
N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[2-(2-hydroxyethyl)-4-[[3-methyl-6-[(4-methylphenyl)methyl]-4-(5-methylthiophen-2-yl)pyrazolo[4,5-c]pyridin-1-yl]methyl]phenyl]-5-methylthiophene-2-sulfonamide
CID 25050325
3-[2-chloro-4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide
CID 25051812
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
3-[4-[[6-(cyclopropylmethyl)-3,4-dimethylpyrazolo[4,5-c]pyridin-1-yl]methyl]-2-propylphenyl]-N-(5-ethyl-4-methyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide
CID 25050175
N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methyl-1,2-oxazole-5-sulfonamide
CID 25051649
3-[4-[[4,6-dimethyl-3-(5-methylthiophen-2-yl)pyrazolo[4,3-c]pyridin-1-yl]methyl]phenyl]-5-methyl-N-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
CID 25051987
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
6-benzyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 14873184
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

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-1-benzothiophene-2-sulfonamide (CID 25051486) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-1-benzothiophene-2-sulfonamide is CCc1cc2c(c(C)n1)c(-c1ccccc1)nn2Cc1ccc(-c2c(S(=O)(=O)Nc3noc(C)c3C)sc3ccccc23)cc1.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is MIJSWRMHPBTBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O3S2/c1-5-27-19-29-31(22(3)36-27)33(26-11-7-6-8-12-26)37-40(29)20-24-15-17-25(18-16-24)32-28-13-9-10-14-30(28)44-35(32)45(41,42)39-34-21(2)23(4)43-38-34/h6-19H,5,20H2,1-4H3,(H,38,39).
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-1-benzothiophene-2-sulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 633.80 g/mol, XLogP of 8.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-3-[4-[(6-ethyl-4-methyl-3-phenylpyrazolo[4,3-c]pyridin-1-yl)methyl]phenyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 25051486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).