1-[2-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one

C22H24ClN3O3S — CID 4984414

IUPAC1-[2-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESCOc1cc(C(=O)N2CCC3(CCN(C(=O)C=Cc4ccsc4)CC3)C2)cc(Cl)n1
InChIInChI=1S/C22H24ClN3O3S/c1-29-19-13-17(12-18(23)24-19)21(28)26-10-7-22(15-26)5-8-25(9-6-22)20(27)3-2-16-4-11-30-14-16/h2-4,11-14H,5-10,15H2,1H3
InChIKeyFTEMJBGISHBHOB-UHFFFAOYSA-N
MW445.97 g/mol
LogP3.97
Rot. Bonds4

About 1-[2-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one

1-[2-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 4984414) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
PubChem CID4984414
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name1-[2-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
SMILESCOc1cc(C(=O)N2CCC3(CCN(C(=O)C=Cc4ccsc4)CC3)C2)cc(Cl)n1
InChIInChI=1S/C22H24ClN3O3S/c1-29-19-13-17(12-18(23)24-19)21(28)26-10-7-22(15-26)5-8-25(9-6-22)20(27)3-2-16-4-11-30-14-16/h2-4,11-14H,5-10,15H2,1H3
InChIKeyFTEMJBGISHBHOB-UHFFFAOYSA-N
XLogP3.97
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 3871671
[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone
CID 3675780
1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-phenylethenylsulfonyl)ethanone
CID 3845789
1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyethoxy)ethanone
CID 4995127
1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 3447082
2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]anthracene-9,10-dione
CID 3867564
1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-thiophen-2-ylpentane-1,5-dione
CID 3729625
1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 3815535
2-(2-chlorophenoxy)-2-methyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 3727010
1-[2-(3-benzoylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 3447081
[2-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone
CID 3717167
1-[2-(5-pyridin-2-ylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 4993671

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of 1-[2-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one (CID 4984414) is 1-[2-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for 1-[2-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for 1-[2-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one is COc1cc(C(=O)N2CCC3(CCN(C(=O)C=Cc4ccsc4)CC3)C2)cc(Cl)n1.
What is the InChIKey of 1-[2-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is FTEMJBGISHBHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-29-19-13-17(12-18(23)24-19)21(28)26-10-7-22(15-26)5-8-25(9-6-22)20(27)3-2-16-4-11-30-14-16/h2-4,11-14H,5-10,15H2,1H3.
What are the key properties of 1-[2-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one?
1-[2-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 445.97 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 4984414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).