3-chloro-1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one

C21H29ClN2O4S — CID 3610837

IUPAC3-chloro-1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cc(OC)cc(C(=O)N2CCSC23CCN(C(=O)C(C)(C)CCl)CC3)c1
InChIInChI=1S/C21H29ClN2O4S/c1-20(2,14-22)19(26)23-7-5-21(6-8-23)24(9-10-29-21)18(25)15-11-16(27-3)13-17(12-15)28-4/h11-13H,5-10,14H2,1-4H3
InChIKeyHONPTGHPMQYYQS-UHFFFAOYSA-N
MW440.99 g/mol
LogP3.48
Rot. Bonds5

About 3-chloro-1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one

3-chloro-1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one (PubChem CID 3610837) has the molecular formula C21H29ClN2O4S and a molecular weight of 440.99 g/mol. Its IUPAC name is 3-chloro-1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one
PubChem CID3610837
Molecular FormulaC21H29ClN2O4S
Molecular Weight440.99 g/mol
Exact Mass440.15
IUPAC Name3-chloro-1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cc(OC)cc(C(=O)N2CCSC23CCN(C(=O)C(C)(C)CCl)CC3)c1
InChIInChI=1S/C21H29ClN2O4S/c1-20(2,14-22)19(26)23-7-5-21(6-8-23)24(9-10-29-21)18(25)15-11-16(27-3)13-17(12-15)28-4/h11-13H,5-10,14H2,1-4H3
InChIKeyHONPTGHPMQYYQS-UHFFFAOYSA-N
XLogP3.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.99
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-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]-3,3-dimethylbutan-1-one
CID 3450086
3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42774047
1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 4675275
1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-phenylethanone
CID 4619002
(3-chlorophenyl)-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 3529522
[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-naphthalen-2-ylmethanone
CID 4024837
4-(4-tert-butylbenzoyl)-N-(3,5-dimethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3955858
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)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
CID 3281461
1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone
CID 3568623
(4-tert-butylphenyl)-[4-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 4545050
[8-(2,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methoxyphenyl)methanone
CID 4267652

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one (CID 3610837) is 3-chloro-1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one is COc1cc(OC)cc(C(=O)N2CCSC23CCN(C(=O)C(C)(C)CCl)CC3)c1.
What is the InChIKey of 3-chloro-1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one?
The InChIKey is HONPTGHPMQYYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O4S/c1-20(2,14-22)19(26)23-7-5-21(6-8-23)24(9-10-29-21)18(25)15-11-16(27-3)13-17(12-15)28-4/h11-13H,5-10,14H2,1-4H3.
What are the key properties of 3-chloro-1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one?
3-chloro-1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one has a molecular weight of 440.99 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 3610837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).