ethyl 4-[4-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate

C20H32N2O4S — CID 3894778

IUPACethyl 4-[4-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC2(CC1)SCCN2C(=O)C1CCCCC1
InChIInChI=1S/C20H32N2O4S/c1-2-26-18(24)9-8-17(23)21-12-10-20(11-13-21)22(14-15-27-20)19(25)16-6-4-3-5-7-16/h16H,2-15H2,1H3
InChIKeyHROZCRRSACHVIA-UHFFFAOYSA-N
MW396.55 g/mol
LogP2.80
Rot. Bonds5

About ethyl 4-[4-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate

ethyl 4-[4-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate (PubChem CID 3894778) has the molecular formula C20H32N2O4S and a molecular weight of 396.55 g/mol. Its IUPAC name is ethyl 4-[4-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
PubChem CID3894778
Molecular FormulaC20H32N2O4S
Molecular Weight396.55 g/mol
Exact Mass396.21
IUPAC Nameethyl 4-[4-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC2(CC1)SCCN2C(=O)C1CCCCC1
InChIInChI=1S/C20H32N2O4S/c1-2-26-18(24)9-8-17(23)21-12-10-20(11-13-21)22(14-15-27-20)19(25)16-6-4-3-5-7-16/h16H,2-15H2,1H3
InChIKeyHROZCRRSACHVIA-UHFFFAOYSA-N
XLogP2.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate 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

Tert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate
CID 22467140
2-(2-Ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 88183265
Ethyl 4-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 3351885
Ethyl 4-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 3636839
Ethyl 4-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 4412434
Ethyl 4-[4-(3-cyclopentylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 8066371

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate (CID 3894778) is ethyl 4-[4-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC2(CC1)SCCN2C(=O)C1CCCCC1.
What is the InChIKey of ethyl 4-[4-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
The InChIKey is HROZCRRSACHVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4S/c1-2-26-18(24)9-8-17(23)21-12-10-20(11-13-21)22(14-15-27-20)19(25)16-6-4-3-5-7-16/h16H,2-15H2,1H3.
What are the key properties of ethyl 4-[4-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
ethyl 4-[4-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate has a molecular weight of 396.55 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(cyclohexanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate is sourced from PubChem (CID 3894778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).