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

C19H24BrN3O4S — CID 3913135

IUPACethyl 2-[[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H24BrN3O4S/c1-2-27-16(24)13-21-18(26)22-9-7-19(8-10-22)23(11-12-28-19)17(25)14-3-5-15(20)6-4-14/h3-6H,2,7-13H2,1H3,(H,21,26)
InChIKeySWBGATYWXLHVSV-UHFFFAOYSA-N
MW470.39 g/mol
LogP2.70
Rot. Bonds4

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

ethyl 2-[[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate (PubChem CID 3913135) has the molecular formula C19H24BrN3O4S and a molecular weight of 470.39 g/mol. Its IUPAC name is ethyl 2-[[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
PubChem CID3913135
Molecular FormulaC19H24BrN3O4S
Molecular Weight470.39 g/mol
Exact Mass469.07
IUPAC Nameethyl 2-[[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H24BrN3O4S/c1-2-27-16(24)13-21-18(26)22-9-7-19(8-10-22)23(11-12-28-19)17(25)14-3-5-15(20)6-4-14/h3-6H,2,7-13H2,1H3,(H,21,26)
InChIKeySWBGATYWXLHVSV-UHFFFAOYSA-N
XLogP2.70
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[4-(4-bromobenzoyl)-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
4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3439300
ethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
CID 3879520
N-butyl-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4527449
[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone
CID 3878934
ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 42774053
(4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 3452448
3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 3548517
[8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone
CID 4211186
4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 5211128
N-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773856
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 5214428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate (CID 3913135) is ethyl 2-[[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate?
The InChIKey is SWBGATYWXLHVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O4S/c1-2-27-16(24)13-21-18(26)22-9-7-19(8-10-22)23(11-12-28-19)17(25)14-3-5-15(20)6-4-14/h3-6H,2,7-13H2,1H3,(H,21,26).
What are the key properties of ethyl 2-[[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate?
ethyl 2-[[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate has a molecular weight of 470.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate is sourced from PubChem (CID 3913135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).