2-[3-[(4-methylsulfonylphenyl)methyl]-4-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(oxan-4-yloxy)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

C99H97N13O21S8 — CID 157151813

IUPAC2-[3-[(4-methylsulfonylphenyl)methyl]-4-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(oxan-4-yloxy)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(CN4CCOCC4)ccc23)cc1.CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cccc(CN4CCOCC4)c23)cc1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(C(=O)N4CCCCC4)ccc23)cc1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(OC4CCOCC4)cc23)cc1
InChIInChI=1S/C25H24N4O5S2.2C25H25N3O5S2.C24H23N3O6S2/c26-36(33,34)19-7-4-16(5-8-19)12-18-14-29(25-27-21(15-35-25)24(31)32)22-13-17(6-9-20(18)22)23(30)28-10-2-1-3-11-28;1-35(31,32)20-5-2-17(3-6-20)12-19-15-28(25-26-22(16-34-25)24(29)30)23-13-18(4-7-21(19)23)14-27-8-10-33-11-9-27;1-35(31,32)20-7-5-17(6-8-20)13-19-15-28(25-26-21(16-34-25)24(29)30)22-4-2-3-18(23(19)22)14-27-9-11-33-12-10-27;25-35(30,31)19-4-1-15(2-5-19)11-16-13-27(24-26-21(14-34-24)23(28)29)22-6-3-18(12-20(16)22)33-17-7-9-32-10-8-17/h4-9,13-15H,1-3,10-12H2,(H,31,32)(H2,26,33,34);2-7,13,15-16H,8-12,14H2,1H3,(H,29,30);2-8,15-16H,9-14H2,1H3,(H,29,30);1-6,12-14,17H,7-11H2,(H,28,29)(H2,25,30,31)
InChIKeyALINWEOBYHQVAR-UHFFFAOYSA-N
MW2061.47 g/mol
LogP14.45
Rot. Bonds27

About 2-[3-[(4-methylsulfonylphenyl)methyl]-4-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(oxan-4-yloxy)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-[(4-methylsulfonylphenyl)methyl]-4-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(oxan-4-yloxy)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 157151813) has the molecular formula C99H97N13O21S8 and a molecular weight of 2061.47 g/mol. Its IUPAC name is 2-[3-[(4-methylsulfonylphenyl)methyl]-4-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(oxan-4-yloxy)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-methylsulfonylphenyl)methyl]-4-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(oxan-4-yloxy)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID157151813
Molecular FormulaC99H97N13O21S8
Molecular Weight2061.47 g/mol
Exact Mass2059.47
IUPAC Name2-[3-[(4-methylsulfonylphenyl)methyl]-4-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(oxan-4-yloxy)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(CN4CCOCC4)ccc23)cc1.CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cccc(CN4CCOCC4)c23)cc1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(C(=O)N4CCCCC4)ccc23)cc1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(OC4CCOCC4)cc23)cc1
InChIInChI=1S/C25H24N4O5S2.2C25H25N3O5S2.C24H23N3O6S2/c26-36(33,34)19-7-4-16(5-8-19)12-18-14-29(25-27-21(15-35-25)24(31)32)22-13-17(6-9-20(18)22)23(30)28-10-2-1-3-11-28;1-35(31,32)20-5-2-17(3-6-20)12-19-15-28(25-26-22(16-34-25)24(29)30)23-13-18(4-7-21(19)23)14-27-8-10-33-11-9-27;1-35(31,32)20-7-5-17(6-8-20)13-19-15-28(25-26-21(16-34-25)24(29)30)22-4-2-3-18(23(19)22)14-27-9-11-33-12-10-27;25-35(30,31)19-4-1-15(2-5-19)11-16-13-27(24-26-21(14-34-24)23(28)29)22-6-3-18(12-20(16)22)33-17-7-9-32-10-8-17/h4-9,13-15H,1-3,10-12H2,(H,31,32)(H2,26,33,34);2-7,13,15-16H,8-12,14H2,1H3,(H,29,30);2-8,15-16H,9-14H2,1H3,(H,29,30);1-6,12-14,17H,7-11H2,(H,28,29)(H2,25,30,31)
InChIKeyALINWEOBYHQVAR-UHFFFAOYSA-N
XLogP14.45
TPSA472.79 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds27
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002061.47
LogP ≤ 514.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Analyze 2-[3-[(4-methylsulfonylphenyl)methyl]-4-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(oxan-4-yloxy)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[6-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461798
methyl 4-[[4-[3-(morpholine-4-carbonyl)phenoxy]piperidin-1-yl]methyl]benzoate
CID 24791164
[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-piperidin-1-ylmethanone
CID 24790458
2-[3-cyclohexyl-5-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 135335925
amino 1-[(4-methoxyphenyl)methyl]-3-(morpholin-4-ylmethyl)indole-6-carboxylate
CID 67253570
[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 24792029
5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 134300171
4-(4-pyridin-3-yloxypiperidine-1-carbonyl)benzenesulfonamide
CID 77094306
4-[[4-(morpholin-4-ylmethyl)-2-oxochromen-7-yl]oxymethyl]benzenesulfonamide
CID 177381246
4-[(3aR,6aS)-2-[[5-cyclopropyl-6-(oxan-4-yloxy)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
CID 152679142
[4-[1-(furan-3-ylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 42382175
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 8641686

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylsulfonylphenyl)methyl]-4-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(oxan-4-yloxy)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[(4-methylsulfonylphenyl)methyl]-4-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(oxan-4-yloxy)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 157151813) is 2-[3-[(4-methylsulfonylphenyl)methyl]-4-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(oxan-4-yloxy)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-methylsulfonylphenyl)methyl]-4-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(oxan-4-yloxy)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[(4-methylsulfonylphenyl)methyl]-4-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(oxan-4-yloxy)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(CN4CCOCC4)ccc23)cc1.CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cccc(CN4CCOCC4)c23)cc1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(C(=O)N4CCCCC4)ccc23)cc1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(OC4CCOCC4)cc23)cc1.
What is the InChIKey of 2-[3-[(4-methylsulfonylphenyl)methyl]-4-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(oxan-4-yloxy)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ALINWEOBYHQVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S2.2C25H25N3O5S2.C24H23N3O6S2/c26-36(33,34)19-7-4-16(5-8-19)12-18-14-29(25-27-21(15-35-25)24(31)32)22-13-17(6-9-20(18)22)23(30)28-10-2-1-3-11-28;1-35(31,32)20-5-2-17(3-6-20)12-19-15-28(25-26-22(16-34-25)24(29)30)23-13-18(4-7-21(19)23)14-27-8-10-33-11-9-27;1-35(31,32)20-7-5-17(6-8-20)13-19-15-28(25-26-21(16-34-25)24(29)30)22-4-2-3-18(23(19)22)14-27-9-11-33-12-10-27;25-35(30,31)19-4-1-15(2-5-19)11-16-13-27(24-26-21(14-34-24)23(28)29)22-6-3-18(12-20(16)22)33-17-7-9-32-10-8-17/h4-9,13-15H,1-3,10-12H2,(H,31,32)(H2,26,33,34);2-7,13,15-16H,8-12,14H2,1H3,(H,29,30);2-8,15-16H,9-14H2,1H3,(H,29,30);1-6,12-14,17H,7-11H2,(H,28,29)(H2,25,30,31).
What are the key properties of 2-[3-[(4-methylsulfonylphenyl)methyl]-4-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(oxan-4-yloxy)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-[(4-methylsulfonylphenyl)methyl]-4-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(oxan-4-yloxy)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 2061.47 g/mol, XLogP of 14.45, 27 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylsulfonylphenyl)methyl]-4-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(morpholin-4-ylmethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(oxan-4-yloxy)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[6-(piperidine-1-carbonyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 157151813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).