1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one

C23H32N4O5S — CID 4261716

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
SMILESCOCCN(CCC(=O)N1CCC2(CC1)OCCO2)c1nc(Cc2cccc(OC)c2)ns1
InChIInChI=1S/C23H32N4O5S/c1-29-13-12-27(9-6-21(28)26-10-7-23(8-11-26)31-14-15-32-23)22-24-20(25-33-22)17-18-4-3-5-19(16-18)30-2/h3-5,16H,6-15,17H2,1-2H3
InChIKeyCRVRJWUMUPJWQA-UHFFFAOYSA-N
MW476.60 g/mol
LogP2.35
Rot. Bonds10

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one (PubChem CID 4261716) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
PubChem CID4261716
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
SMILESCOCCN(CCC(=O)N1CCC2(CC1)OCCO2)c1nc(Cc2cccc(OC)c2)ns1
InChIInChI=1S/C23H32N4O5S/c1-29-13-12-27(9-6-21(28)26-10-7-23(8-11-26)31-14-15-32-23)22-24-20(25-33-22)17-18-4-3-5-19(16-18)30-2/h3-5,16H,6-15,17H2,1-2H3
InChIKeyCRVRJWUMUPJWQA-UHFFFAOYSA-N
XLogP2.35
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 4045038
3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 7271100
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)-(2-methoxyethyl)amino]-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 3351938
N-(furan-2-ylmethyl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
CID 3901093
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
CID 4313059
1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one
CID 3967227
N-(3,3-diphenylpropyl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanamide
CID 3993756
3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 7337544
1-(4-benzylpiperazin-1-yl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methoxyethyl)amino]propan-1-one
CID 3288319
3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 46124511
2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-piperidin-1-ylethanone
CID 4035762
2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 3978747

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one (CID 4261716) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one is COCCN(CCC(=O)N1CCC2(CC1)OCCO2)c1nc(Cc2cccc(OC)c2)ns1.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one?
The InChIKey is CRVRJWUMUPJWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-29-13-12-27(9-6-21(28)26-10-7-23(8-11-26)31-14-15-32-23)22-24-20(25-33-22)17-18-4-3-5-19(16-18)30-2/h3-5,16H,6-15,17H2,1-2H3.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one has a molecular weight of 476.60 g/mol, XLogP of 2.35, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one is sourced from PubChem (CID 4261716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).