N-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide

C23H32N4O3S — CID 3784698

IUPACN-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide
SMILESC=C(C)CC(NC(C)=O)C(=O)N1CCC2(CCN(C(=O)c3cccnc3SC)CC2)C1
InChIInChI=1S/C23H32N4O3S/c1-16(2)14-19(25-17(3)28)22(30)27-13-9-23(15-27)7-11-26(12-8-23)21(29)18-6-5-10-24-20(18)31-4/h5-6,10,19H,1,7-9,11-15H2,2-4H3,(H,25,28)
InChIKeyVYEOAKFSYYWPEE-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.73
Rot. Bonds6

About N-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide

N-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide (PubChem CID 3784698) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide
PubChem CID3784698
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC NameN-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide
SMILESC=C(C)CC(NC(C)=O)C(=O)N1CCC2(CCN(C(=O)c3cccnc3SC)CC2)C1
InChIInChI=1S/C23H32N4O3S/c1-16(2)14-19(25-17(3)28)22(30)27-13-9-23(15-27)7-11-26(12-8-23)21(29)18-6-5-10-24-20(18)31-4/h5-6,10,19H,1,7-9,11-15H2,2-4H3,(H,25,28)
InChIKeyVYEOAKFSYYWPEE-UHFFFAOYSA-N
XLogP2.73
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 3809575
8-(2-methylsulfanylpyridine-3-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3866845
[2-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 3868214
N-[(2S)-1-[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-methyl-1-oxopent-4-en-2-yl]acetamide
CID 74228605
N-[(2S)-1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-4-methyl-1-oxopent-4-en-2-yl]acetamide
CID 74226107
(2-methylsulfanyl-3-pyridinyl)-[2-(5-pyridin-2-ylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3868204
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
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
1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(3-pyridin-4-ylpyrazol-1-yl)ethanone
CID 3801745
(2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3867363
N-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide
CID 3718684
N-(2-methylprop-2-enyl)-2-methylsulfanylpyridine-3-carboxamide
CID 114618909

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide?
The IUPAC name of 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) is N-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide.
What is the SMILES notation for N-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide?
The canonical SMILES for N-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide is C=C(C)CC(NC(C)=O)C(=O)N1CCC2(CCN(C(=O)c3cccnc3SC)CC2)C1.
What is the InChIKey of N-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide?
The InChIKey is VYEOAKFSYYWPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-16(2)14-19(25-17(3)28)22(30)27-13-9-23(15-27)7-11-26(12-8-23)21(29)18-6-5-10-24-20(18)31-4/h5-6,10,19H,1,7-9,11-15H2,2-4H3,(H,25,28).
What are the key properties of N-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide?
N-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide has a molecular weight of 444.60 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide is sourced from PubChem (CID 3784698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).