1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one

C22H32N2O4S — CID 3450086

IUPAC1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one
SMILESCOc1cc(OC)cc(C(=O)N2CCSC23CCN(C(=O)CC(C)(C)C)CC3)c1
InChIInChI=1S/C22H32N2O4S/c1-21(2,3)15-19(25)23-8-6-22(7-9-23)24(10-11-29-22)20(26)16-12-17(27-4)14-18(13-16)28-5/h12-14H,6-11,15H2,1-5H3
InChIKeyKLVHVBNDYBFUMQ-UHFFFAOYSA-N
MW420.58 g/mol
LogP3.65
Rot. Bonds4

About 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one

1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one (PubChem CID 3450086) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one
PubChem CID3450086
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Name1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one
SMILESCOc1cc(OC)cc(C(=O)N2CCSC23CCN(C(=O)CC(C)(C)C)CC3)c1
InChIInChI=1S/C22H32N2O4S/c1-21(2,3)15-19(25)23-8-6-22(7-9-23)24(10-11-29-22)20(26)16-12-17(27-4)14-18(13-16)28-5/h12-14H,6-11,15H2,1-5H3
InChIKeyKLVHVBNDYBFUMQ-UHFFFAOYSA-N
XLogP3.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 4675275
3-chloro-1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one
CID 3610837
1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 4619002
3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 3548517
[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone
CID 4024837
(3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 3529522
1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone
CID 3568623
1,3-benzodioxol-5-yl-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4527447
4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3955858
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
CID 3281461
(4-tert-butylphenyl)-[4-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 4545050
1-[4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 3315052

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one (CID 3450086) is 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one is COc1cc(OC)cc(C(=O)N2CCSC23CCN(C(=O)CC(C)(C)C)CC3)c1.
What is the InChIKey of 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one?
The InChIKey is KLVHVBNDYBFUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-21(2,3)15-19(25)23-8-6-22(7-9-23)24(10-11-29-22)20(26)16-12-17(27-4)14-18(13-16)28-5/h12-14H,6-11,15H2,1-5H3.
What are the key properties of 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one?
1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one has a molecular weight of 420.58 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 3450086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).