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

C24H28N4O2S — CID 45189654

IUPAC6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCOc1ccccc1CCNC(=O)C1CC12CCN(Cc1ccc3nsnc3c1)CC2
InChIInChI=1S/C24H28N4O2S/c1-30-22-5-3-2-4-18(22)8-11-25-23(29)19-15-24(19)9-12-28(13-10-24)16-17-6-7-20-21(14-17)27-31-26-20/h2-7,14,19H,8-13,15-16H2,1H3,(H,25,29)
InChIKeyHGBUFMHWYSNPOO-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.66
Rot. Bonds7

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

6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 45189654) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID45189654
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCOc1ccccc1CCNC(=O)C1CC12CCN(Cc1ccc3nsnc3c1)CC2
InChIInChI=1S/C24H28N4O2S/c1-30-22-5-3-2-4-18(22)8-11-25-23(29)19-15-24(19)9-12-28(13-10-24)16-17-6-7-20-21(14-17)27-31-26-20/h2-7,14,19H,8-13,15-16H2,1H3,(H,25,29)
InChIKeyHGBUFMHWYSNPOO-UHFFFAOYSA-N
XLogP3.66
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,1,3-benzothiadiazol-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970798
3-(2,1,3-benzothiadiazol-5-yl)-N-[(3S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970823
N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide
CID 24793094
N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 45560444
N-((1-(2-phenoxyacetyl)piperidin-4-yl)methyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 49688530
Phenyl 4-((benzo[c][1,2,5]thiadiazole-5-carboxamido)methyl)piperidine-1-carboxylate
CID 49689046
N-(2-(3-methoxyphenyl)-2-morpholinoethyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 49714728
(1R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 99927182
N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-methylacetamide
CID 45169764
N-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 45178160
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
CID 45189248
6-(1H-indol-2-ylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45193842

Frequently Asked Questions

What is the IUPAC name of 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 45189654) is 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide is COc1ccccc1CCNC(=O)C1CC12CCN(Cc1ccc3nsnc3c1)CC2.
What is the InChIKey of 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is HGBUFMHWYSNPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-30-22-5-3-2-4-18(22)8-11-25-23(29)19-15-24(19)9-12-28(13-10-24)16-17-6-7-20-21(14-17)27-31-26-20/h2-7,14,19H,8-13,15-16H2,1H3,(H,25,29).
What are the key properties of 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide?
6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 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-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 45189654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).