6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-2-carboxamide

C25H30N4O2S — CID 45227039

IUPAC6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1ccc(OCCN(C)C(=O)C2CC23CCN(Cc2ccc4nsnc4c2)CC3)cc1
InChIInChI=1S/C25H30N4O2S/c1-18-3-6-20(7-4-18)31-14-13-28(2)24(30)21-16-25(21)9-11-29(12-10-25)17-19-5-8-22-23(15-19)27-32-26-22/h3-8,15,21H,9-14,16-17H2,1-2H3
InChIKeyCQNUHOZFDQVNRE-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.14
Rot. Bonds7

About 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-2-carboxamide

6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 45227039) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID45227039
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1ccc(OCCN(C)C(=O)C2CC23CCN(Cc2ccc4nsnc4c2)CC3)cc1
InChIInChI=1S/C25H30N4O2S/c1-18-3-6-20(7-4-18)31-14-13-28(2)24(30)21-16-25(21)9-11-29(12-10-25)17-19-5-8-22-23(15-19)27-32-26-22/h3-8,15,21H,9-14,16-17H2,1-2H3
InChIKeyCQNUHOZFDQVNRE-UHFFFAOYSA-N
XLogP4.14
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[(2R)-1-pyridin-3-ylpropan-2-yl]-6-azaspiro[2.5]octane-2-carboxamide
CID 26352299
N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-(1-pyridin-3-ylpropan-2-yl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45245731
2,2-dichloro-N-methyl-N-[2-(4-methylphenoxy)ethyl]cyclopropane-1-carboxamide
CID 78818876
6-[(4-methoxyphenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126462930
6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45226153
methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 71687288
methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-methoxyethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 45172091
methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 45203064
2-(4-methylphenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]acetamide
CID 108740895
N-(3,5-dimethylphenyl)-6-[(4-pyrimidin-2-yloxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45188828
3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-N-benzyl-N-methylpropanamide
CID 25366346
N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119274400

Frequently Asked Questions

What is the IUPAC name of 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 45227039) is 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-2-carboxamide is Cc1ccc(OCCN(C)C(=O)C2CC23CCN(Cc2ccc4nsnc4c2)CC3)cc1.
What is the InChIKey of 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is CQNUHOZFDQVNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-18-3-6-20(7-4-18)31-14-13-28(2)24(30)21-16-25(21)9-11-29(12-10-25)17-19-5-8-22-23(15-19)27-32-26-22/h3-8,15,21H,9-14,16-17H2,1-2H3.
What are the key properties of 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-2-carboxamide?
6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 450.61 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 45227039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).