N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylthiadiazole-5-carboxamide

C22H30N4O2S — CID 71124533

IUPACN-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylthiadiazole-5-carboxamide
SMILESCOc1ccc(C(C)N2C3CCC2CC(NC(=O)c2snnc2C)C3)c(C)c1C
InChIInChI=1S/C22H30N4O2S/c1-12-13(2)20(28-5)9-8-19(12)15(4)26-17-6-7-18(26)11-16(10-17)23-22(27)21-14(3)24-25-29-21/h8-9,15-18H,6-7,10-11H2,1-5H3,(H,23,27)
InChIKeyQQGLUWYBCWDVMP-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.96
Rot. Bonds5

About N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylthiadiazole-5-carboxamide

N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylthiadiazole-5-carboxamide (PubChem CID 71124533) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylthiadiazole-5-carboxamide
PubChem CID71124533
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC NameN-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylthiadiazole-5-carboxamide
SMILESCOc1ccc(C(C)N2C3CCC2CC(NC(=O)c2snnc2C)C3)c(C)c1C
InChIInChI=1S/C22H30N4O2S/c1-12-13(2)20(28-5)9-8-19(12)15(4)26-17-6-7-18(26)11-16(10-17)23-22(27)21-14(3)24-25-29-21/h8-9,15-18H,6-7,10-11H2,1-5H3,(H,23,27)
InChIKeyQQGLUWYBCWDVMP-UHFFFAOYSA-N
XLogP3.96
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylthiadiazole-5-carboxamide (CID 71124533) is N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylthiadiazole-5-carboxamide is COc1ccc(C(C)N2C3CCC2CC(NC(=O)c2snnc2C)C3)c(C)c1C.
What is the InChIKey of N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is QQGLUWYBCWDVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-12-13(2)20(28-5)9-8-19(12)15(4)26-17-6-7-18(26)11-16(10-17)23-22(27)21-14(3)24-25-29-21/h8-9,15-18H,6-7,10-11H2,1-5H3,(H,23,27).
What are the key properties of N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylthiadiazole-5-carboxamide?
N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 414.58 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 71124533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).