2-[2-(methanesulfonamido)phenyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide

C19H24N4O3S2 — CID 18180351

IUPAC2-[2-(methanesulfonamido)phenyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide
SMILESCC1C(NC(=O)c2cnc(-c3ccccc3NS(C)(=O)=O)s2)C2CCN1CC2
InChIInChI=1S/C19H24N4O3S2/c1-12-17(13-7-9-23(12)10-8-13)21-18(24)16-11-20-19(27-16)14-5-3-4-6-15(14)22-28(2,25)26/h3-6,11-13,17,22H,7-10H2,1-2H3,(H,21,24)
InChIKeyXNEONNGOXCTPGQ-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.39
Rot. Bonds5

About 2-[2-(methanesulfonamido)phenyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide

2-[2-(methanesulfonamido)phenyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide (PubChem CID 18180351) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[2-(methanesulfonamido)phenyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(methanesulfonamido)phenyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide
PubChem CID18180351
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC Name2-[2-(methanesulfonamido)phenyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide
SMILESCC1C(NC(=O)c2cnc(-c3ccccc3NS(C)(=O)=O)s2)C2CCN1CC2
InChIInChI=1S/C19H24N4O3S2/c1-12-17(13-7-9-23(12)10-8-13)21-18(24)16-11-20-19(27-16)14-5-3-4-6-15(14)22-28(2,25)26/h3-6,11-13,17,22H,7-10H2,1-2H3,(H,21,24)
InChIKeyXNEONNGOXCTPGQ-UHFFFAOYSA-N
XLogP2.39
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methanesulfonamido)phenyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[2-(methanesulfonamido)phenyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide (CID 18180351) is 2-[2-(methanesulfonamido)phenyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-(methanesulfonamido)phenyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[2-(methanesulfonamido)phenyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide is CC1C(NC(=O)c2cnc(-c3ccccc3NS(C)(=O)=O)s2)C2CCN1CC2.
What is the InChIKey of 2-[2-(methanesulfonamido)phenyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is XNEONNGOXCTPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c1-12-17(13-7-9-23(12)10-8-13)21-18(24)16-11-20-19(27-16)14-5-3-4-6-15(14)22-28(2,25)26/h3-6,11-13,17,22H,7-10H2,1-2H3,(H,21,24).
What are the key properties of 2-[2-(methanesulfonamido)phenyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide?
2-[2-(methanesulfonamido)phenyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 420.56 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methanesulfonamido)phenyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 18180351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).