S-[(2S)-3-[8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate

C22H31N3O4S — CID 74227793

IUPACS-[(2S)-3-[8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESCOc1ccccc1NC(=O)N1CCC2(CC1)CCN(C(=O)[C@H](C)CSC(C)=O)C2
InChIInChI=1S/C22H31N3O4S/c1-16(14-30-17(2)26)20(27)25-13-10-22(15-25)8-11-24(12-9-22)21(28)23-18-6-4-5-7-19(18)29-3/h4-7,16H,8-15H2,1-3H3,(H,23,28)/t16-/m1/s1
InChIKeyGKEDJHPOOYGZCR-MRXNPFEDSA-N
MW433.57 g/mol
LogP3.46
Rot. Bonds5

About S-[(2S)-3-[8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate

S-[(2S)-3-[8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate (PubChem CID 74227793) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is S-[(2S)-3-[8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-3-[8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate
PubChem CID74227793
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC NameS-[(2S)-3-[8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESCOc1ccccc1NC(=O)N1CCC2(CC1)CCN(C(=O)[C@H](C)CSC(C)=O)C2
InChIInChI=1S/C22H31N3O4S/c1-16(14-30-17(2)26)20(27)25-13-10-22(15-25)8-11-24(12-9-22)21(28)23-18-6-4-5-7-19(18)29-3/h4-7,16H,8-15H2,1-3H3,(H,23,28)/t16-/m1/s1
InChIKeyGKEDJHPOOYGZCR-MRXNPFEDSA-N
XLogP3.46
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

but-2-ynyl 8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 3863013
1-[(2-methoxyphenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123407
N-(2-methoxyphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 17185460
2-[2-(4-methoxyphenoxy)propanoyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3578565
N-(2-methoxyphenyl)-2-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 74224172
N-(2-methoxyphenyl)-2-(5-oxo-5-thiophen-2-ylpentanoyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 5015571
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
2-[3-(carbamothioylamino)benzoyl]-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 74229495
N-(2-methoxyphenyl)-2-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 5019002
2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-N-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 4204758
N-(2-methoxyphenyl)-2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3829047
4-N-benzyl-1-N-(2-methoxyphenyl)-4-methylpiperidine-1,4-dicarboxamide
CID 52998868

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-3-[8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate?
The IUPAC name of S-[(2S)-3-[8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate (CID 74227793) is S-[(2S)-3-[8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[(2S)-3-[8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[(2S)-3-[8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate is COc1ccccc1NC(=O)N1CCC2(CC1)CCN(C(=O)[C@H](C)CSC(C)=O)C2.
What is the InChIKey of S-[(2S)-3-[8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate?
The InChIKey is GKEDJHPOOYGZCR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-16(14-30-17(2)26)20(27)25-13-10-22(15-25)8-11-24(12-9-22)21(28)23-18-6-4-5-7-19(18)29-3/h4-7,16H,8-15H2,1-3H3,(H,23,28)/t16-/m1/s1.
What are the key properties of S-[(2S)-3-[8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate?
S-[(2S)-3-[8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate has a molecular weight of 433.57 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-3-[8-[(2-methoxyphenyl)carbamoyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-oxopropyl] ethanethioate is sourced from PubChem (CID 74227793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).