bicyclo[3.1.0]hexa-1(6),2,4-triene;4-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide

C19H23N3OS — CID 70124152

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;4-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide
SMILESCc1csc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2C)n1.c1cc2cc-2c1
InChIInChI=1S/C13H19N3OS.C6H4/c1-8-7-18-13(14-8)12(17)15-11-9(2)16-5-3-10(11)4-6-16;1-2-5-4-6(5)3-1/h7,9-11H,3-6H2,1-2H3,(H,15,17);1-4H/t9-,11-;/m0./s1
InChIKeySBZZRRHLHVDXPH-ROLPUNSJSA-N
MW341.48 g/mol
LogP3.33
Rot. Bonds2

About bicyclo[3.1.0]hexa-1(6),2,4-triene;4-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide

bicyclo[3.1.0]hexa-1(6),2,4-triene;4-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide (PubChem CID 70124152) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;4-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;4-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide
PubChem CID70124152
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;4-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide
SMILESCc1csc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2C)n1.c1cc2cc-2c1
InChIInChI=1S/C13H19N3OS.C6H4/c1-8-7-18-13(14-8)12(17)15-11-9(2)16-5-3-10(11)4-6-16;1-2-5-4-6(5)3-1/h7,9-11H,3-6H2,1-2H3,(H,15,17);1-4H/t9-,11-;/m0./s1
InChIKeySBZZRRHLHVDXPH-ROLPUNSJSA-N
XLogP3.33
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze bicyclo[3.1.0]hexa-1(6),2,4-triene;4-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide with MolForge

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Related Compounds

5-(3-fluorophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide
CID 70007183
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-5-pyridin-4-yl-1,3-thiazole-2-carboxamide
CID 18180659
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-5-(3-methylphenyl)sulfanyl-1,3-thiazole-2-carboxamide
CID 18181175
5-(4-aminophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18181304
5-(4-acetamidophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18180537
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1-benzothiophene-5-carboxamide
CID 20782103
5-(3-methoxyphenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18181708
5-(3,5-difluorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-1,3-thiazole-2-carboxamide
CID 18180950
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-yl-1H-pyrrole-2-carboxamide
CID 18337371
4-[(4-acetyl-1,3-thiazol-2-yl)oxy]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383486
4-methyl-N-(2-methylcyclopropyl)-1,3-thiazole-2-carboxamide
CID 130611628
4-(3-acetamidophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383586

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide (CID 70124152) is bicyclo[3.1.0]hexa-1(6),2,4-triene;4-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;4-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;4-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide is Cc1csc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2C)n1.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is SBZZRRHLHVDXPH-ROLPUNSJSA-N. The full InChI is InChI=1S/C13H19N3OS.C6H4/c1-8-7-18-13(14-8)12(17)15-11-9(2)16-5-3-10(11)4-6-16;1-2-5-4-6(5)3-1/h7,9-11H,3-6H2,1-2H3,(H,15,17);1-4H/t9-,11-;/m0./s1.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide?
bicyclo[3.1.0]hexa-1(6),2,4-triene;4-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 341.48 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;4-methyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 70124152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).