8-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide

C26H30N4O6S — CID 87781587

IUPAC8-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2=NOC3(CCN(C(=S)NCc4ccc5c(c4)OCO5)CC3)C2)cc1OC
InChIInChI=1S/C26H30N4O6S/c1-32-20-5-3-17(11-22(20)33-2)14-27-24(31)19-13-26(36-29-19)7-9-30(10-8-26)25(37)28-15-18-4-6-21-23(12-18)35-16-34-21/h3-6,11-12H,7-10,13-16H2,1-2H3,(H,27,31)(H,28,37)
InChIKeyIPHHNYRRCCQUFC-UHFFFAOYSA-N
MW526.62 g/mol
LogP2.73
Rot. Bonds7

About 8-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide

8-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 87781587) has the molecular formula C26H30N4O6S and a molecular weight of 526.62 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
PubChem CID87781587
Molecular FormulaC26H30N4O6S
Molecular Weight526.62 g/mol
Exact Mass526.19
IUPAC Name8-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESCOc1ccc(CNC(=O)C2=NOC3(CCN(C(=S)NCc4ccc5c(c4)OCO5)CC3)C2)cc1OC
InChIInChI=1S/C26H30N4O6S/c1-32-20-5-3-17(11-22(20)33-2)14-27-24(31)19-13-26(36-29-19)7-9-30(10-8-26)25(37)28-15-18-4-6-21-23(12-18)35-16-34-21/h3-6,11-12H,7-10,13-16H2,1-2H3,(H,27,31)(H,28,37)
InChIKeyIPHHNYRRCCQUFC-UHFFFAOYSA-N
XLogP2.73
TPSA102.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

8-[(2-chlorophenyl)carbamothioyl]-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 87782062
tert-butyl [3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] carbonate
CID 67041554
8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide
CID 16665567
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
N-[(4-chlorophenyl)methyl]-8-(pentylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 16665192
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolidine-1,2-dicarbothioamide
CID 3453626
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38156799
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 2957736
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide
CID 22548193

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The IUPAC name of 8-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 87781587) is 8-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide.
What is the SMILES notation for 8-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The canonical SMILES for 8-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is COc1ccc(CNC(=O)C2=NOC3(CCN(C(=S)NCc4ccc5c(c4)OCO5)CC3)C2)cc1OC.
What is the InChIKey of 8-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The InChIKey is IPHHNYRRCCQUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6S/c1-32-20-5-3-17(11-22(20)33-2)14-27-24(31)19-13-26(36-29-19)7-9-30(10-8-26)25(37)28-15-18-4-6-21-23(12-18)35-16-34-21/h3-6,11-12H,7-10,13-16H2,1-2H3,(H,27,31)(H,28,37).
What are the key properties of 8-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
8-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 526.62 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 87781587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).