S-[(2S)-3-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate

C21H28ClN3O4S — CID 74228153

IUPACS-[(2S)-3-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESCOc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)[C@H](C)CSC(C)=O)C3)cc(Cl)n1
InChIInChI=1S/C21H28ClN3O4S/c1-14(12-30-15(2)26)19(27)25-9-6-21(13-25)4-7-24(8-5-21)20(28)16-10-17(22)23-18(11-16)29-3/h10-11,14H,4-9,12-13H2,1-3H3/t14-/m1/s1
InChIKeyCLKAXAQAYMMYNQ-CQSZACIVSA-N
MW453.99 g/mol
LogP3.11
Rot. Bonds5

About S-[(2S)-3-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate

S-[(2S)-3-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate (PubChem CID 74228153) has the molecular formula C21H28ClN3O4S and a molecular weight of 453.99 g/mol. Its IUPAC name is S-[(2S)-3-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-3-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate
PubChem CID74228153
Molecular FormulaC21H28ClN3O4S
Molecular Weight453.99 g/mol
Exact Mass453.15
IUPAC NameS-[(2S)-3-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESCOc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)[C@H](C)CSC(C)=O)C3)cc(Cl)n1
InChIInChI=1S/C21H28ClN3O4S/c1-14(12-30-15(2)26)19(27)25-9-6-21(13-25)4-7-24(8-5-21)20(28)16-10-17(22)23-18(11-16)29-3/h10-11,14H,4-9,12-13H2,1-3H3/t14-/m1/s1
InChIKeyCLKAXAQAYMMYNQ-CQSZACIVSA-N
XLogP3.11
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.99
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 3815535
[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
5-[2-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 3503603
[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-(5-methylsulfonylthiophen-2-yl)methanone
CID 3675780
ethyl 6-[[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate
CID 3843754
1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-phenylethenylsulfonyl)ethanone
CID 3845789
N-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 74228452
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
S-[(2S)-3-[8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 74227793

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-3-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate?
The IUPAC name of S-[(2S)-3-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate (CID 74228153) is S-[(2S)-3-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[(2S)-3-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[(2S)-3-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate is COc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)[C@H](C)CSC(C)=O)C3)cc(Cl)n1.
What is the InChIKey of S-[(2S)-3-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate?
The InChIKey is CLKAXAQAYMMYNQ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H28ClN3O4S/c1-14(12-30-15(2)26)19(27)25-9-6-21(13-25)4-7-24(8-5-21)20(28)16-10-17(22)23-18(11-16)29-3/h10-11,14H,4-9,12-13H2,1-3H3/t14-/m1/s1.
What are the key properties of S-[(2S)-3-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate?
S-[(2S)-3-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate has a molecular weight of 453.99 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-3-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate is sourced from PubChem (CID 74228153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).