ethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate

C19H24FN3O4S — CID 3879520

IUPACethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc(F)c1
InChIInChI=1S/C19H24FN3O4S/c1-2-27-16(24)13-21-18(26)22-8-6-19(7-9-22)23(10-11-28-19)17(25)14-4-3-5-15(20)12-14/h3-5,12H,2,6-11,13H2,1H3,(H,21,26)
InChIKeyBROQOKPNAYCXLP-UHFFFAOYSA-N
MW409.48 g/mol
LogP2.08
Rot. Bonds4

About ethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate

ethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate (PubChem CID 3879520) has the molecular formula C19H24FN3O4S and a molecular weight of 409.48 g/mol. Its IUPAC name is ethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
PubChem CID3879520
Molecular FormulaC19H24FN3O4S
Molecular Weight409.48 g/mol
Exact Mass409.15
IUPAC Nameethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc(F)c1
InChIInChI=1S/C19H24FN3O4S/c1-2-27-16(24)13-21-18(26)22-8-6-19(7-9-22)23(10-11-28-19)17(25)14-4-3-5-15(20)12-14/h3-5,12H,2,6-11,13H2,1H3,(H,21,26)
InChIKeyBROQOKPNAYCXLP-UHFFFAOYSA-N
XLogP2.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
CID 4021609
ethyl 2-[[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
CID 3913135
ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 42774053
4-(3-fluorobenzoyl)-N,N-dimethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4032810
3-cyclopentyl-1-[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3948753
N-butyl-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4527449
N-tert-butyl-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3963492
cyclohexyl-[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 42773585
[4-(2-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(3-fluorophenyl)methanone
CID 42773844
N-benzyl-4-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4552754
N-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773855
N-tert-butyl-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42774105

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate (CID 3879520) is ethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCC2(CC1)SCCN2C(=O)c1cccc(F)c1.
What is the InChIKey of ethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate?
The InChIKey is BROQOKPNAYCXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O4S/c1-2-27-16(24)13-21-18(26)22-8-6-19(7-9-22)23(10-11-28-19)17(25)14-4-3-5-15(20)12-14/h3-5,12H,2,6-11,13H2,1H3,(H,21,26).
What are the key properties of ethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate?
ethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate has a molecular weight of 409.48 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate is sourced from PubChem (CID 3879520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).