1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[4-(2-methylsulfonylphenyl)phenyl]indazole-3-carboxamide

C29H21ClN4O4S2 — CID 11365330

IUPAC1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[4-(2-methylsulfonylphenyl)phenyl]indazole-3-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nn(Cc3cc(-c4ccc(Cl)s4)on3)c3ccccc23)cc1
InChIInChI=1S/C29H21ClN4O4S2/c1-40(36,37)26-9-5-3-6-21(26)18-10-12-19(13-11-18)31-29(35)28-22-7-2-4-8-23(22)34(32-28)17-20-16-24(38-33-20)25-14-15-27(30)39-25/h2-16H,17H2,1H3,(H,31,35)
InChIKeyUGIPZOXAEKRKFK-UHFFFAOYSA-N
MW589.10 g/mol
LogP6.78
Rot. Bonds7

About 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[4-(2-methylsulfonylphenyl)phenyl]indazole-3-carboxamide

1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[4-(2-methylsulfonylphenyl)phenyl]indazole-3-carboxamide (PubChem CID 11365330) has the molecular formula C29H21ClN4O4S2 and a molecular weight of 589.10 g/mol. Its IUPAC name is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[4-(2-methylsulfonylphenyl)phenyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[4-(2-methylsulfonylphenyl)phenyl]indazole-3-carboxamide
PubChem CID11365330
Molecular FormulaC29H21ClN4O4S2
Molecular Weight589.10 g/mol
Exact Mass588.07
IUPAC Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[4-(2-methylsulfonylphenyl)phenyl]indazole-3-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nn(Cc3cc(-c4ccc(Cl)s4)on3)c3ccccc23)cc1
InChIInChI=1S/C29H21ClN4O4S2/c1-40(36,37)26-9-5-3-6-21(26)18-10-12-19(13-11-18)31-29(35)28-22-7-2-4-8-23(22)34(32-28)17-20-16-24(38-33-20)25-14-15-27(30)39-25/h2-16H,17H2,1H3,(H,31,35)
InChIKeyUGIPZOXAEKRKFK-UHFFFAOYSA-N
XLogP6.78
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.10
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[4-(2-methylsulfonylphenyl)phenyl]indazole-3-carboxamide?
The IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[4-(2-methylsulfonylphenyl)phenyl]indazole-3-carboxamide (CID 11365330) is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[4-(2-methylsulfonylphenyl)phenyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[4-(2-methylsulfonylphenyl)phenyl]indazole-3-carboxamide?
The canonical SMILES for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[4-(2-methylsulfonylphenyl)phenyl]indazole-3-carboxamide is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nn(Cc3cc(-c4ccc(Cl)s4)on3)c3ccccc23)cc1.
What is the InChIKey of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[4-(2-methylsulfonylphenyl)phenyl]indazole-3-carboxamide?
The InChIKey is UGIPZOXAEKRKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN4O4S2/c1-40(36,37)26-9-5-3-6-21(26)18-10-12-19(13-11-18)31-29(35)28-22-7-2-4-8-23(22)34(32-28)17-20-16-24(38-33-20)25-14-15-27(30)39-25/h2-16H,17H2,1H3,(H,31,35).
What are the key properties of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[4-(2-methylsulfonylphenyl)phenyl]indazole-3-carboxamide?
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[4-(2-methylsulfonylphenyl)phenyl]indazole-3-carboxamide has a molecular weight of 589.10 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[4-(2-methylsulfonylphenyl)phenyl]indazole-3-carboxamide is sourced from PubChem (CID 11365330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).