4-butyl-N-[(3,4-dichlorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide

C22H32Cl2N4O2S — CID 68837548

IUPAC4-butyl-N-[(3,4-dichlorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCCCCN1C(=O)C(CCSC)NC12CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C22H32Cl2N4O2S/c1-3-4-10-28-20(29)19(7-13-31-2)26-22(28)8-11-27(12-9-22)21(30)25-15-16-5-6-17(23)18(24)14-16/h5-6,14,19,26H,3-4,7-13,15H2,1-2H3,(H,25,30)
InChIKeyAYSRSPGRZWWMIJ-UHFFFAOYSA-N
MW487.50 g/mol
LogP4.35
Rot. Bonds8

About 4-butyl-N-[(3,4-dichlorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide

4-butyl-N-[(3,4-dichlorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 68837548) has the molecular formula C22H32Cl2N4O2S and a molecular weight of 487.50 g/mol. Its IUPAC name is 4-butyl-N-[(3,4-dichlorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[(3,4-dichlorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID68837548
Molecular FormulaC22H32Cl2N4O2S
Molecular Weight487.50 g/mol
Exact Mass486.16
IUPAC Name4-butyl-N-[(3,4-dichlorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCCCCN1C(=O)C(CCSC)NC12CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C22H32Cl2N4O2S/c1-3-4-10-28-20(29)19(7-13-31-2)26-22(28)8-11-27(12-9-22)21(30)25-15-16-5-6-17(23)18(24)14-16/h5-6,14,19,26H,3-4,7-13,15H2,1-2H3,(H,25,30)
InChIKeyAYSRSPGRZWWMIJ-UHFFFAOYSA-N
XLogP4.35
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-butyl-N-[(3,4-dichlorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[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

2-(carbamoylamino)-N-[(4-chlorophenyl)methyl]-4-methylsulfanylbutanamide
CID 3916833
2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide
CID 3904308
3-[(2,6-Dichlorophenyl)methyl]-5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
CID 3976475
(3R,4R,7aS)-3-(3,4-dichlorophenyl)-1H,3H-imidazo[1,5-c][1,3]thiazole-5,7(6H,7aH)-dione
CID 168300928
2-[2-(3,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-ethylacetamide
CID 24712213
3-(2,3-Dichlorobenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 70788931
(2S)-2-(benzylcarbamothioylamino)-N-[[1-[(3,4-dichlorophenyl)methyl]-4-piperidyl]methyl]propanamide
CID 3006337
(2S)-2-(benzylcarbamothioylamino)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-butanamide
CID 3006338
N-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 11685271
[4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl] N-[(3,4-dichlorophenyl)methyl]carbamate
CID 68887382
5-[(3,4-Dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazolidin-4-one
CID 71620665
[3-[[4-[5-[(3,4-Dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 71620667

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[(3,4-dichlorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 4-butyl-N-[(3,4-dichlorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide (CID 68837548) is 4-butyl-N-[(3,4-dichlorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 4-butyl-N-[(3,4-dichlorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 4-butyl-N-[(3,4-dichlorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide is CCCCN1C(=O)C(CCSC)NC12CCN(C(=O)NCc1ccc(Cl)c(Cl)c1)CC2.
What is the InChIKey of 4-butyl-N-[(3,4-dichlorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is AYSRSPGRZWWMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2N4O2S/c1-3-4-10-28-20(29)19(7-13-31-2)26-22(28)8-11-27(12-9-22)21(30)25-15-16-5-6-17(23)18(24)14-16/h5-6,14,19,26H,3-4,7-13,15H2,1-2H3,(H,25,30).
What are the key properties of 4-butyl-N-[(3,4-dichlorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
4-butyl-N-[(3,4-dichlorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 487.50 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[(3,4-dichlorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 68837548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).