3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide

C24H28N4O5S — CID 3932337

IUPAC3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
SMILESCOc1ccc(NC(=O)N2CCC3(CC2)NC(C(=O)NCc2ccc4c(c2)OCO4)CS3)cc1
InChIInChI=1S/C24H28N4O5S/c1-31-18-5-3-17(4-6-18)26-23(30)28-10-8-24(9-11-28)27-19(14-34-24)22(29)25-13-16-2-7-20-21(12-16)33-15-32-20/h2-7,12,19,27H,8-11,13-15H2,1H3,(H,25,29)(H,26,30)
InChIKeyHSLKDSLYJUEPJC-UHFFFAOYSA-N
MW484.58 g/mol
LogP2.77
Rot. Bonds5

About 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide

3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide (PubChem CID 3932337) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
PubChem CID3932337
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
SMILESCOc1ccc(NC(=O)N2CCC3(CC2)NC(C(=O)NCc2ccc4c(c2)OCO4)CS3)cc1
InChIInChI=1S/C24H28N4O5S/c1-31-18-5-3-17(4-6-18)26-23(30)28-10-8-24(9-11-28)27-19(14-34-24)22(29)25-13-16-2-7-20-21(12-16)33-15-32-20/h2-7,12,19,27H,8-11,13-15H2,1H3,(H,25,29)(H,26,30)
InChIKeyHSLKDSLYJUEPJC-UHFFFAOYSA-N
XLogP2.77
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
CID 42774164
3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(3-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
CID 3356904
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 7396804
3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-butyl-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
CID 42774162
N-(1,3-benzodioxol-5-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 4204217
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
5-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353635
2-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 3548492
1-N-(4-fluorophenyl)-4-N-[(4-methoxyphenyl)methyl]-4-methylpiperidine-1,4-dicarboxamide
CID 53070839
1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955360
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-8-(cyclopropanecarbonyl)-1-thia-8-aza-4-azoniaspiro[4.5]decane-3-carboxamide
CID 7396801
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825854

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?
The IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide (CID 3932337) is 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide is COc1ccc(NC(=O)N2CCC3(CC2)NC(C(=O)NCc2ccc4c(c2)OCO4)CS3)cc1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?
The InChIKey is HSLKDSLYJUEPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-31-18-5-3-17(4-6-18)26-23(30)28-10-8-24(9-11-28)27-19(14-34-24)22(29)25-13-16-2-7-20-21(12-16)33-15-32-20/h2-7,12,19,27H,8-11,13-15H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?
3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide has a molecular weight of 484.58 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide is sourced from PubChem (CID 3932337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).