4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide

C20H26ClN5O2S — CID 4236012

IUPAC4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C20H26ClN5O2S/c1-2-3-18-23-24-20(29-18)22-17(27)8-9-19(28)26-12-10-25(11-13-26)14-15-4-6-16(21)7-5-15/h4-7H,2-3,8-14H2,1H3,(H,22,24,27)
InChIKeyIPMXXKJLDYEKML-UHFFFAOYSA-N
MW435.98 g/mol
LogP3.21
Rot. Bonds8

About 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 4236012) has the molecular formula C20H26ClN5O2S and a molecular weight of 435.98 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID4236012
Molecular FormulaC20H26ClN5O2S
Molecular Weight435.98 g/mol
Exact Mass435.15
IUPAC Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C20H26ClN5O2S/c1-2-3-18-23-24-20(29-18)22-17(27)8-9-19(28)26-12-10-25(11-13-26)14-15-4-6-16(21)7-5-15/h4-7H,2-3,8-14H2,1H3,(H,22,24,27)
InChIKeyIPMXXKJLDYEKML-UHFFFAOYSA-N
XLogP3.21
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (CID 4236012) is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide is CCCc1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is IPMXXKJLDYEKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2S/c1-2-3-18-23-24-20(29-18)22-17(27)8-9-19(28)26-12-10-25(11-13-26)14-15-4-6-16(21)7-5-15/h4-7H,2-3,8-14H2,1H3,(H,22,24,27).
What are the key properties of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 435.98 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 4236012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).