[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone

C27H33BrN2O2S — CID 3878934

IUPAC[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone
SMILESCCCCCCc1ccc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H33BrN2O2S/c1-2-3-4-5-6-21-7-9-22(10-8-21)25(31)29-17-15-27(16-18-29)30(19-20-33-27)26(32)23-11-13-24(28)14-12-23/h7-14H,2-6,15-20H2,1H3
InChIKeyGRLDNEPMTNZEQW-UHFFFAOYSA-N
MW529.54 g/mol
LogP6.39
Rot. Bonds7

About [4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone

[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone (PubChem CID 3878934) has the molecular formula C27H33BrN2O2S and a molecular weight of 529.54 g/mol. Its IUPAC name is [4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone
PubChem CID3878934
Molecular FormulaC27H33BrN2O2S
Molecular Weight529.54 g/mol
Exact Mass528.14
IUPAC Name[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone
SMILESCCCCCCc1ccc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H33BrN2O2S/c1-2-3-4-5-6-21-7-9-22(10-8-21)25(31)29-17-15-27(16-18-29)30(19-20-33-27)26(32)23-11-13-24(28)14-12-23/h7-14H,2-6,15-20H2,1H3
InChIKeyGRLDNEPMTNZEQW-UHFFFAOYSA-N
XLogP6.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone
CID 4695603
(4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 42773616
4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3439300
(4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3920651
(4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 3452448
1-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
CID 42773806
ethyl 2-[[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
CID 3913135
[8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone
CID 4211186
N-butyl-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4527449
[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-(4-octylphenyl)methanone
CID 137481237
(2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one
CID 7249409
[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 [4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone?
The IUPAC name of [4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone (CID 3878934) is [4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone.
What is the SMILES notation for [4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone?
The canonical SMILES for [4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone is CCCCCCc1ccc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone?
The InChIKey is GRLDNEPMTNZEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN2O2S/c1-2-3-4-5-6-21-7-9-22(10-8-21)25(31)29-17-15-27(16-18-29)30(19-20-33-27)26(32)23-11-13-24(28)14-12-23/h7-14H,2-6,15-20H2,1H3.
What are the key properties of [4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone?
[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone has a molecular weight of 529.54 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone is sourced from PubChem (CID 3878934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).