but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate

C20H25N3O3S — CID 3809575

IUPACbut-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC#CCOC(=O)N1CCC2(CCN(C(=O)c3cccnc3SC)CC2)C1
InChIInChI=1S/C20H25N3O3S/c1-3-4-14-26-19(25)23-13-9-20(15-23)7-11-22(12-8-20)18(24)16-6-5-10-21-17(16)27-2/h5-6,10H,7-9,11-15H2,1-2H3
InChIKeyPGHAVBMIJJNGMX-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.89
Rot. Bonds3

About but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate

but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 3809575) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID3809575
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Namebut-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC#CCOC(=O)N1CCC2(CCN(C(=O)c3cccnc3SC)CC2)C1
InChIInChI=1S/C20H25N3O3S/c1-3-4-14-26-19(25)23-13-9-20(15-23)7-11-22(12-8-20)18(24)16-6-5-10-21-17(16)27-2/h5-6,10H,7-9,11-15H2,1-2H3
InChIKeyPGHAVBMIJJNGMX-UHFFFAOYSA-N
XLogP2.89
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

but-2-ynyl 8-(2-pyrrol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 3605670
[2-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 3868214
(2-methylsulfanyl-3-pyridinyl)-[2-(5-pyridin-2-ylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3868204
N-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide
CID 3784698
8-(2-methylsulfanylpyridine-3-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3866845
(2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3867363
1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(3-pyridin-4-ylpyrazol-1-yl)ethanone
CID 3801745
3-methyl-5-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-2-sulfanylideneimidazolidin-4-one
CID 3337588
but-2-ynyl 8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 3850826
3-(furan-2-yl)-N-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]prop-2-enamide
CID 3720246
N-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide
CID 3718684
2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79614868

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 3809575) is but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate is CC#CCOC(=O)N1CCC2(CCN(C(=O)c3cccnc3SC)CC2)C1.
What is the InChIKey of but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is PGHAVBMIJJNGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-3-4-14-26-19(25)23-13-9-20(15-23)7-11-22(12-8-20)18(24)16-6-5-10-21-17(16)27-2/h5-6,10H,7-9,11-15H2,1-2H3.
What are the key properties of but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 387.51 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 3809575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).