4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C17H22BrN3O2S — CID 3439300

IUPAC4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCCNC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H22BrN3O2S/c1-2-19-16(23)20-9-7-17(8-10-20)21(11-12-24-17)15(22)13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3,(H,19,23)
InChIKeyUCKVBGWJKCYVAG-UHFFFAOYSA-N
MW412.35 g/mol
LogP3.16
Rot. Bonds2

About 4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3439300) has the molecular formula C17H22BrN3O2S and a molecular weight of 412.35 g/mol. Its IUPAC name is 4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3439300
Molecular FormulaC17H22BrN3O2S
Molecular Weight412.35 g/mol
Exact Mass411.06
IUPAC Name4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCCNC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H22BrN3O2S/c1-2-19-16(23)20-9-7-17(8-10-20)21(11-12-24-17)15(22)13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3,(H,19,23)
InChIKeyUCKVBGWJKCYVAG-UHFFFAOYSA-N
XLogP3.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
CID 3913135
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 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
CID 4021609
(4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 3452448
[8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone
CID 4211186
(4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3920651
N-ethyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 811478
N-(3-ethylphenyl)-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773855
(4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4551936
N-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773856
1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
CID 42773806

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 3439300) is 4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is CCNC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is UCKVBGWJKCYVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2S/c1-2-19-16(23)20-9-7-17(8-10-20)21(11-12-24-17)15(22)13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3,(H,19,23).
What are the key properties of 4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 412.35 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3439300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).