[8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone

C25H31BrN2O2S — CID 4211186

IUPAC[8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCSC12CCN(C(=O)C13CC4CC(CC(C4)C1)C3)CC2
InChIInChI=1S/C25H31BrN2O2S/c26-21-3-1-20(2-4-21)22(29)28-9-10-31-25(28)5-7-27(8-6-25)23(30)24-14-17-11-18(15-24)13-19(12-17)16-24/h1-4,17-19H,5-16H2
InChIKeyDKYUKFPWNJRCCS-UHFFFAOYSA-N
MW503.51 g/mol
LogP5.17
Rot. Bonds2

About [8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone

[8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone (PubChem CID 4211186) has the molecular formula C25H31BrN2O2S and a molecular weight of 503.51 g/mol. Its IUPAC name is [8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone
PubChem CID4211186
Molecular FormulaC25H31BrN2O2S
Molecular Weight503.51 g/mol
Exact Mass502.13
IUPAC Name[8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCSC12CCN(C(=O)C13CC4CC(CC(C4)C1)C3)CC2
InChIInChI=1S/C25H31BrN2O2S/c26-21-3-1-20(2-4-21)22(29)28-9-10-31-25(28)5-7-27(8-6-25)23(30)24-14-17-11-18(15-24)13-19(12-17)16-24/h1-4,17-19H,5-16H2
InChIKeyDKYUKFPWNJRCCS-UHFFFAOYSA-N
XLogP5.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone with MolForge

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Related Compounds

(4-bromophenyl)-[8-(3,5-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 3452448
4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3439300
[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone
CID 3970774
(4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4551936
[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-hexylphenyl)methanone
CID 3878934
[4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone
CID 55520605
ethyl 2-[[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
CID 3913135
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-bromobenzamide
CID 108550551
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 41246370
1-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-methylpropan-1-one
CID 4034139
(4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3920651
3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 3548517

Frequently Asked Questions

What is the IUPAC name of [8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone?
The IUPAC name of [8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone (CID 4211186) is [8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone.
What is the SMILES notation for [8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone?
The canonical SMILES for [8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone is O=C(c1ccc(Br)cc1)N1CCSC12CCN(C(=O)C13CC4CC(CC(C4)C1)C3)CC2.
What is the InChIKey of [8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone?
The InChIKey is DKYUKFPWNJRCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O2S/c26-21-3-1-20(2-4-21)22(29)28-9-10-31-25(28)5-7-27(8-6-25)23(30)24-14-17-11-18(15-24)13-19(12-17)16-24/h1-4,17-19H,5-16H2.
What are the key properties of [8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone?
[8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone has a molecular weight of 503.51 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(adamantane-1-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-bromophenyl)methanone is sourced from PubChem (CID 4211186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).