N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-methylphenyl)thiophene-2-carboxamide

C20H24N2OS — CID 70138349

IUPACN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-methylphenyl)thiophene-2-carboxamide
SMILESCc1cccc(N(C(=O)c2cccs2)[C@@H]2C3CCN(CC3)[C@H]2C)c1
InChIInChI=1S/C20H24N2OS/c1-14-5-3-6-17(13-14)22(20(23)18-7-4-12-24-18)19-15(2)21-10-8-16(19)9-11-21/h3-7,12-13,15-16,19H,8-11H2,1-2H3/t15-,19-/m0/s1
InChIKeyPNJYLSAIRIUOTQ-KXBFYZLASA-N
MW340.49 g/mol
LogP4.19
Rot. Bonds3

About N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-methylphenyl)thiophene-2-carboxamide

N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-methylphenyl)thiophene-2-carboxamide (PubChem CID 70138349) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-methylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-methylphenyl)thiophene-2-carboxamide
PubChem CID70138349
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC NameN-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-methylphenyl)thiophene-2-carboxamide
SMILESCc1cccc(N(C(=O)c2cccs2)[C@@H]2C3CCN(CC3)[C@H]2C)c1
InChIInChI=1S/C20H24N2OS/c1-14-5-3-6-17(13-14)22(20(23)18-7-4-12-24-18)19-15(2)21-10-8-16(19)9-11-21/h3-7,12-13,15-16,19H,8-11H2,1-2H3/t15-,19-/m0/s1
InChIKeyPNJYLSAIRIUOTQ-KXBFYZLASA-N
XLogP4.19
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-methylphenyl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-methylphenyl)thiophene-2-carboxamide (CID 70138349) is N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-methylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-methylphenyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-methylphenyl)thiophene-2-carboxamide is Cc1cccc(N(C(=O)c2cccs2)[C@@H]2C3CCN(CC3)[C@H]2C)c1.
What is the InChIKey of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-methylphenyl)thiophene-2-carboxamide?
The InChIKey is PNJYLSAIRIUOTQ-KXBFYZLASA-N. The full InChI is InChI=1S/C20H24N2OS/c1-14-5-3-6-17(13-14)22(20(23)18-7-4-12-24-18)19-15(2)21-10-8-16(19)9-11-21/h3-7,12-13,15-16,19H,8-11H2,1-2H3/t15-,19-/m0/s1.
What are the key properties of N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-methylphenyl)thiophene-2-carboxamide?
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-methylphenyl)thiophene-2-carboxamide has a molecular weight of 340.49 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-N-(3-methylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 70138349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).