[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone

C26H32N2O2S — CID 5214428

IUPAC[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H32N2O2S/c1-19-5-7-20(8-6-19)23(29)27-15-13-26(14-16-27)28(17-18-31-26)24(30)21-9-11-22(12-10-21)25(2,3)4/h5-12H,13-18H2,1-4H3
InChIKeyYWBNQVCJAGUGCV-UHFFFAOYSA-N
MW436.62 g/mol
LogP5.11
Rot. Bonds2

About [4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone

[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone (PubChem CID 5214428) has the molecular formula C26H32N2O2S and a molecular weight of 436.62 g/mol. Its IUPAC name is [4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
PubChem CID5214428
Molecular FormulaC26H32N2O2S
Molecular Weight436.62 g/mol
Exact Mass436.22
IUPAC Name[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H32N2O2S/c1-19-5-7-20(8-6-19)23(29)27-15-13-26(14-16-27)28(17-18-31-26)24(30)21-9-11-22(12-10-21)25(2,3)4/h5-12H,13-18H2,1-4H3
InChIKeyYWBNQVCJAGUGCV-UHFFFAOYSA-N
XLogP5.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone with MolForge

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Related Compounds

4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 5211128
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
CID 3281461
[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 42774046
3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 3548517
2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3886223
(4-tert-butylphenyl)-[4-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 4545050
[8-(4-methyl-3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
CID 3672231
1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one
CID 3440246
(2R)-2-ethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]hexan-1-one
CID 7249409
[8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
CID 3985831
4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3955858
ethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
CID 4021609

Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone (CID 5214428) is [4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone?
The InChIKey is YWBNQVCJAGUGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2S/c1-19-5-7-20(8-6-19)23(29)27-15-13-26(14-16-27)28(17-18-31-26)24(30)21-9-11-22(12-10-21)25(2,3)4/h5-12H,13-18H2,1-4H3.
What are the key properties of [4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone?
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone has a molecular weight of 436.62 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 5214428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).