ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate

C21H28N2O4S — CID 42774053

IUPACethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc(C)c1
InChIInChI=1S/C21H28N2O4S/c1-3-27-19(25)8-7-18(24)22-11-9-21(10-12-22)23(13-14-28-21)20(26)17-6-4-5-16(2)15-17/h4-6,15H,3,7-14H2,1-2H3
InChIKeyJLOBEGUHXATFTP-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.85
Rot. Bonds5

About ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate

ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate (PubChem CID 42774053) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
PubChem CID42774053
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Nameethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc(C)c1
InChIInChI=1S/C21H28N2O4S/c1-3-27-19(25)8-7-18(24)22-11-9-21(10-12-22)23(13-14-28-21)20(26)17-6-4-5-16(2)15-17/h4-6,15H,3,7-14H2,1-2H3
InChIKeyJLOBEGUHXATFTP-UHFFFAOYSA-N
XLogP2.85
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate with MolForge

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Related Compounds

1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
CID 4026257
[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 42774046
ethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
CID 3879520
3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42774047
N-tert-butyl-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3963492
1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42774035
1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
CID 4543860
N-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4680559
(8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone
CID 4652657
1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 4675275
2-methoxy-1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 3940486
3-cyclopentyl-1-[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3948753

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate (CID 42774053) is ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc(C)c1.
What is the InChIKey of ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
The InChIKey is JLOBEGUHXATFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-3-27-19(25)8-7-18(24)22-11-9-21(10-12-22)23(13-14-28-21)20(26)17-6-4-5-16(2)15-17/h4-6,15H,3,7-14H2,1-2H3.
What are the key properties of ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate?
ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate has a molecular weight of 404.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate is sourced from PubChem (CID 42774053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).