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

C26H32N2O3S — CID 3281461

IUPAC[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H32N2O3S/c1-25(2,3)21-9-5-20(6-10-21)24(30)28-17-18-32-26(28)13-15-27(16-14-26)23(29)19-7-11-22(31-4)12-8-19/h5-12H,13-18H2,1-4H3
InChIKeyZFIGTIKJPGYXGP-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.81
Rot. Bonds3

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

[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone (PubChem CID 3281461) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is [4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
PubChem CID3281461
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H32N2O3S/c1-25(2,3)21-9-5-20(6-10-21)24(30)28-17-18-32-26(28)13-15-27(16-14-26)23(29)19-7-11-22(31-4)12-8-19/h5-12H,13-18H2,1-4H3
InChIKeyZFIGTIKJPGYXGP-UHFFFAOYSA-N
XLogP4.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-tert-butylphenyl)-[4-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 4545050
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 5214428
4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3955858
[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-pentylphenyl)methanone
CID 4695603
[4-(furan-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
CID 5126806
[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone
CID 4024837
[8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methoxyphenyl)methanone
CID 4267652
1-[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 3315052
1-[8-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylpropan-1-one
CID 4272586
4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 5211128
N-(2,6-dichlorophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3929689
1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one
CID 3440246

Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone (CID 3281461) is [4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone is COc1ccc(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-methoxyphenyl)methanone?
The InChIKey is ZFIGTIKJPGYXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-25(2,3)21-9-5-20(6-10-21)24(30)28-17-18-32-26(28)13-15-27(16-14-26)23(29)19-7-11-22(31-4)12-8-19/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-methoxyphenyl)methanone?
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone has a molecular weight of 452.62 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-methoxyphenyl)methanone is sourced from PubChem (CID 3281461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).