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

C21H30N4O4S — CID 42774162

IUPAC3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-butyl-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
SMILESCCCCNC(=O)N1CCC2(CC1)NC(C(=O)NCc1ccc3c(c1)OCO3)CS2
InChIInChI=1S/C21H30N4O4S/c1-2-3-8-22-20(27)25-9-6-21(7-10-25)24-16(13-30-21)19(26)23-12-15-4-5-17-18(11-15)29-14-28-17/h4-5,11,16,24H,2-3,6-10,12-14H2,1H3,(H,22,27)(H,23,26)
InChIKeyMWFQSIWJKKJLPG-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.04
Rot. Bonds6

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

3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-butyl-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide (PubChem CID 42774162) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-butyl-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-butyl-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
PubChem CID42774162
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-butyl-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
SMILESCCCCNC(=O)N1CCC2(CC1)NC(C(=O)NCc1ccc3c(c1)OCO3)CS2
InChIInChI=1S/C21H30N4O4S/c1-2-3-8-22-20(27)25-9-6-21(7-10-25)24-16(13-30-21)19(26)23-12-15-4-5-17-18(11-15)29-14-28-17/h4-5,11,16,24H,2-3,6-10,12-14H2,1H3,(H,22,27)(H,23,26)
InChIKeyMWFQSIWJKKJLPG-UHFFFAOYSA-N
XLogP2.04
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
CID 42774164
3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
CID 3932337
3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-(3-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide
CID 3356904
N-(1,3-benzodioxol-5-ylmethyl)-8-[4-(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 4204217
(3R,6S)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-butyl-6-methylpiperidine-1,3-dicarboxamide
CID 52510139
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
N-(1,3-benzodioxol-5-ylmethyl)-4-(propylsulfonylamino)piperidine-1-carboxamide
CID 38268339
(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)-4-propan-2-ylpiperazine-1-carboxamide
CID 38221399
N-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51083402
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-butyl-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?
The IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-butyl-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide (CID 42774162) is 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-butyl-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-butyl-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-butyl-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide is CCCCNC(=O)N1CCC2(CC1)NC(C(=O)NCc1ccc3c(c1)OCO3)CS2.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-butyl-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?
The InChIKey is MWFQSIWJKKJLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-2-3-8-22-20(27)25-9-6-21(7-10-25)24-16(13-30-21)19(26)23-12-15-4-5-17-18(11-15)29-14-28-17/h4-5,11,16,24H,2-3,6-10,12-14H2,1H3,(H,22,27)(H,23,26).
What are the key properties of 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-butyl-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide?
3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-butyl-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide has a molecular weight of 434.56 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-benzodioxol-5-ylmethyl)-8-N-butyl-1-thia-4,8-diazaspiro[4.5]decane-3,8-dicarboxamide is sourced from PubChem (CID 42774162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).