N-(2-bicyclo[2.2.1]hept-5-enyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

C26H35N3O2S — CID 3842939

IUPACN-(2-bicyclo[2.2.1]hept-5-enyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESO=C(CCCOc1ccccc1)N1CCC2(CC1)CCN(C(=S)NC1CC3C=CC1C3)C2
InChIInChI=1S/C26H35N3O2S/c30-24(7-4-16-31-22-5-2-1-3-6-22)28-13-10-26(11-14-28)12-15-29(19-26)25(32)27-23-18-20-8-9-21(23)17-20/h1-3,5-6,8-9,20-21,23H,4,7,10-19H2,(H,27,32)
InChIKeyJRSVLLKIQCMONN-UHFFFAOYSA-N
MW453.65 g/mol
LogP4.00
Rot. Bonds6

About N-(2-bicyclo[2.2.1]hept-5-enyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide

N-(2-bicyclo[2.2.1]hept-5-enyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (PubChem CID 3842939) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
PubChem CID3842939
Molecular FormulaC26H35N3O2S
Molecular Weight453.65 g/mol
Exact Mass453.24
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
SMILESO=C(CCCOc1ccccc1)N1CCC2(CC1)CCN(C(=S)NC1CC3C=CC1C3)C2
InChIInChI=1S/C26H35N3O2S/c30-24(7-4-16-31-22-5-2-1-3-6-22)28-13-10-26(11-14-28)12-15-29(19-26)25(32)27-23-18-20-8-9-21(23)17-20/h1-3,5-6,8-9,20-21,23H,4,7,10-19H2,(H,27,32)
InChIKeyJRSVLLKIQCMONN-UHFFFAOYSA-N
XLogP4.00
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate
CID 3459096
1-[8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decan-2-yl]hex-2-yn-1-one
CID 3755325
1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-3-phenoxypropan-1-one
CID 112534348
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one
CID 84579262
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108545354
1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-4-phenoxybutan-1-one
CID 70787589
4-phenoxy-1-[2-[5-(2-phenylethynyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 3793386
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
CID 27473703
N-[1-(4-phenoxybutanoyl)piperidin-4-yl]-2-phenylacetamide
CID 108551285
2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547004
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide (CID 3842939) is N-(2-bicyclo[2.2.1]hept-5-enyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is O=C(CCCOc1ccccc1)N1CCC2(CC1)CCN(C(=S)NC1CC3C=CC1C3)C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
The InChIKey is JRSVLLKIQCMONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2S/c30-24(7-4-16-31-22-5-2-1-3-6-22)28-13-10-26(11-14-28)12-15-29(19-26)25(32)27-23-18-20-8-9-21(23)17-20/h1-3,5-6,8-9,20-21,23H,4,7,10-19H2,(H,27,32).
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide?
N-(2-bicyclo[2.2.1]hept-5-enyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide has a molecular weight of 453.65 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide is sourced from PubChem (CID 3842939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).