N-butyl-4-[2-(4-chlorophenoxy)acetyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C20H28ClN3O3S — CID 3979853

IUPACN-butyl-4-[2-(4-chlorophenoxy)acetyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCCCCNC(=O)N1CCC2(CC1)SCCN2C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C20H28ClN3O3S/c1-2-3-10-22-19(26)23-11-8-20(9-12-23)24(13-14-28-20)18(25)15-27-17-6-4-16(21)5-7-17/h4-7H,2-3,8-15H2,1H3,(H,22,26)
InChIKeyUQIZPBDDWRPEKC-UHFFFAOYSA-N
MW425.98 g/mol
LogP3.60
Rot. Bonds6

About N-butyl-4-[2-(4-chlorophenoxy)acetyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

N-butyl-4-[2-(4-chlorophenoxy)acetyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3979853) has the molecular formula C20H28ClN3O3S and a molecular weight of 425.98 g/mol. Its IUPAC name is N-butyl-4-[2-(4-chlorophenoxy)acetyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[2-(4-chlorophenoxy)acetyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3979853
Molecular FormulaC20H28ClN3O3S
Molecular Weight425.98 g/mol
Exact Mass425.15
IUPAC NameN-butyl-4-[2-(4-chlorophenoxy)acetyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCCCCNC(=O)N1CCC2(CC1)SCCN2C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C20H28ClN3O3S/c1-2-3-10-22-19(26)23-11-8-20(9-12-23)24(13-14-28-20)18(25)15-27-17-6-4-16(21)5-7-17/h4-7H,2-3,8-15H2,1H3,(H,22,26)
InChIKeyUQIZPBDDWRPEKC-UHFFFAOYSA-N
XLogP3.60
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-4-[2-(4-chlorophenoxy)acetyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide 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

4-[2-(4-chlorophenoxy)acetyl]-N-(2-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3540252
4-[2-(4-chlorophenoxy)acetyl]-N-(3-ethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3351933
N-butyl-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4527449
(4-butylphenyl)-[4-(4-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 42773616
1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone
CID 3568623
4-(3-chlorobenzoyl)-N-(4-ethoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3956724
2-(4-chlorophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706729
4-[2-(4-methylphenoxy)acetyl]-N-propylpiperazine-1-carboxamide
CID 110365950
N-(4-chlorophenyl)-4-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773916
N-ethyl-4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 811478
N-butyl-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113103898
2-(4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103726935

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-(4-chlorophenoxy)acetyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-butyl-4-[2-(4-chlorophenoxy)acetyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 3979853) is N-butyl-4-[2-(4-chlorophenoxy)acetyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-butyl-4-[2-(4-chlorophenoxy)acetyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-butyl-4-[2-(4-chlorophenoxy)acetyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is CCCCNC(=O)N1CCC2(CC1)SCCN2C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of N-butyl-4-[2-(4-chlorophenoxy)acetyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is UQIZPBDDWRPEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3S/c1-2-3-10-22-19(26)23-11-8-20(9-12-23)24(13-14-28-20)18(25)15-27-17-6-4-16(21)5-7-17/h4-7H,2-3,8-15H2,1H3,(H,22,26).
What are the key properties of N-butyl-4-[2-(4-chlorophenoxy)acetyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-butyl-4-[2-(4-chlorophenoxy)acetyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 425.98 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[2-(4-chlorophenoxy)acetyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3979853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).