N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide

C22H24ClN5OS — CID 3416480

IUPACN-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2nc(Cc3ccc(Cl)cc3)ns2)CCN1C(=O)NCc1ccccc1
InChIInChI=1S/C22H24ClN5OS/c1-16-15-27(11-12-28(16)21(29)24-14-18-5-3-2-4-6-18)22-25-20(26-30-22)13-17-7-9-19(23)10-8-17/h2-10,16H,11-15H2,1H3,(H,24,29)
InChIKeyDEEFXKCPBIQPRI-UHFFFAOYSA-N
MW441.99 g/mol
LogP4.20
Rot. Bonds5

About N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide

N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 3416480) has the molecular formula C22H24ClN5OS and a molecular weight of 441.99 g/mol. Its IUPAC name is N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
PubChem CID3416480
Molecular FormulaC22H24ClN5OS
Molecular Weight441.99 g/mol
Exact Mass441.14
IUPAC NameN-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2nc(Cc3ccc(Cl)cc3)ns2)CCN1C(=O)NCc1ccccc1
InChIInChI=1S/C22H24ClN5OS/c1-16-15-27(11-12-28(16)21(29)24-14-18-5-3-2-4-6-18)22-25-20(26-30-22)13-17-7-9-19(23)10-8-17/h2-10,16H,11-15H2,1H3,(H,24,29)
InChIKeyDEEFXKCPBIQPRI-UHFFFAOYSA-N
XLogP4.20
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.99
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-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-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 3612300
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 5030971
(2R)-1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-2-chloropropan-1-one
CID 7327580
(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(3,4-dimethylphenyl)-2-methylpiperazine-1-carboxamide
CID 7431420
1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 7261936
ethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate
CID 42774187
N-(2-fluorophenyl)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 4662018
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 3693329
(2R)-2-methyl-N-(4-methylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 7495143
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-cyclohexylmethanone
CID 3550657
N-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
CID 4030337
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone
CID 3884484

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide (CID 3416480) is N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide is CC1CN(c2nc(Cc3ccc(Cl)cc3)ns2)CCN1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide?
The InChIKey is DEEFXKCPBIQPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5OS/c1-16-15-27(11-12-28(16)21(29)24-14-18-5-3-2-4-6-18)22-25-20(26-30-22)13-17-7-9-19(23)10-8-17/h2-10,16H,11-15H2,1H3,(H,24,29).
What are the key properties of N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide?
N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 441.99 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 3416480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).