N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-2-[2-[[5-[[4-(5,6-didehydrothieno[3,2-b]pyridin-7-yloxy)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]oxy]ethoxy]acetamide

C37H35N7O7S2 — CID 167084577

IUPACN-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-2-[2-[[5-[[4-(5,6-didehydrothieno[3,2-b]pyridin-7-yloxy)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]oxy]ethoxy]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(CNC(=O)COCCOc3cc(CN4CCC(Oc5c#cnc6ccsc56)CC4)on3)cc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C37H35N7O7S2/c1-24-2-7-30(36-35(24)26(19-38)21-41-36)43-53(46,47)29-5-3-25(4-6-29)20-40-33(45)23-48-15-16-49-34-18-28(51-42-34)22-44-13-9-27(10-14-44)50-32-8-12-39-31-11-17-52-37(31)32/h2-7,11,17-18,21,27,41,43H,9-10,13-16,20,22-23H2,1H3,(H,40,45)
InChIKeyQJFWIGINYYNRJF-UHFFFAOYSA-N
MW753.86 g/mol
LogP5.10
Rot. Bonds15

About N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-2-[2-[[5-[[4-(5,6-didehydrothieno[3,2-b]pyridin-7-yloxy)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]oxy]ethoxy]acetamide

N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-2-[2-[[5-[[4-(5,6-didehydrothieno[3,2-b]pyridin-7-yloxy)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]oxy]ethoxy]acetamide (PubChem CID 167084577) has the molecular formula C37H35N7O7S2 and a molecular weight of 753.86 g/mol. Its IUPAC name is N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-2-[2-[[5-[[4-(5,6-didehydrothieno[3,2-b]pyridin-7-yloxy)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]oxy]ethoxy]acetamide.

Molecular Properties

Compound NameN-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-2-[2-[[5-[[4-(5,6-didehydrothieno[3,2-b]pyridin-7-yloxy)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]oxy]ethoxy]acetamide
PubChem CID167084577
Molecular FormulaC37H35N7O7S2
Molecular Weight753.86 g/mol
Exact Mass753.20
IUPAC NameN-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-2-[2-[[5-[[4-(5,6-didehydrothieno[3,2-b]pyridin-7-yloxy)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]oxy]ethoxy]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(CNC(=O)COCCOc3cc(CN4CCC(Oc5c#cnc6ccsc56)CC4)on3)cc2)c2[nH]cc(C#N)c12
InChIInChI=1S/C37H35N7O7S2/c1-24-2-7-30(36-35(24)26(19-38)21-41-36)43-53(46,47)29-5-3-25(4-6-29)20-40-33(45)23-48-15-16-49-34-18-28(51-42-34)22-44-13-9-27(10-14-44)50-32-8-12-39-31-11-17-52-37(31)32/h2-7,11,17-18,21,27,41,43H,9-10,13-16,20,22-23H2,1H3,(H,40,45)
InChIKeyQJFWIGINYYNRJF-UHFFFAOYSA-N
XLogP5.10
TPSA184.70 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.86
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-2-[2-[[5-[[4-(5,6-didehydrothieno[3,2-b]pyridin-7-yloxy)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]oxy]ethoxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-2-[2-[[5-[[4-(5,6-didehydrothieno[3,2-b]pyridin-7-yloxy)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]oxy]ethoxy]acetamide?
The IUPAC name of N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-2-[2-[[5-[[4-(5,6-didehydrothieno[3,2-b]pyridin-7-yloxy)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]oxy]ethoxy]acetamide (CID 167084577) is N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-2-[2-[[5-[[4-(5,6-didehydrothieno[3,2-b]pyridin-7-yloxy)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]oxy]ethoxy]acetamide.
What is the SMILES notation for N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-2-[2-[[5-[[4-(5,6-didehydrothieno[3,2-b]pyridin-7-yloxy)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]oxy]ethoxy]acetamide?
The canonical SMILES for N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-2-[2-[[5-[[4-(5,6-didehydrothieno[3,2-b]pyridin-7-yloxy)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]oxy]ethoxy]acetamide is Cc1ccc(NS(=O)(=O)c2ccc(CNC(=O)COCCOc3cc(CN4CCC(Oc5c#cnc6ccsc56)CC4)on3)cc2)c2[nH]cc(C#N)c12.
What is the InChIKey of N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-2-[2-[[5-[[4-(5,6-didehydrothieno[3,2-b]pyridin-7-yloxy)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]oxy]ethoxy]acetamide?
The InChIKey is QJFWIGINYYNRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N7O7S2/c1-24-2-7-30(36-35(24)26(19-38)21-41-36)43-53(46,47)29-5-3-25(4-6-29)20-40-33(45)23-48-15-16-49-34-18-28(51-42-34)22-44-13-9-27(10-14-44)50-32-8-12-39-31-11-17-52-37(31)32/h2-7,11,17-18,21,27,41,43H,9-10,13-16,20,22-23H2,1H3,(H,40,45).
What are the key properties of N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-2-[2-[[5-[[4-(5,6-didehydrothieno[3,2-b]pyridin-7-yloxy)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]oxy]ethoxy]acetamide?
N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-2-[2-[[5-[[4-(5,6-didehydrothieno[3,2-b]pyridin-7-yloxy)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]oxy]ethoxy]acetamide has a molecular weight of 753.86 g/mol, XLogP of 5.10, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-2-[2-[[5-[[4-(5,6-didehydrothieno[3,2-b]pyridin-7-yloxy)piperidin-1-yl]methyl]-1,2-oxazol-3-yl]oxy]ethoxy]acetamide is sourced from PubChem (CID 167084577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).