4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide

C20H27N5O3S — CID 663757

IUPAC4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
SMILESCc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(C)s3)CC2)cc1
InChIInChI=1S/C20H27N5O3S/c1-15-3-5-17(6-4-15)28-14-13-24-9-11-25(12-10-24)19(27)8-7-18(26)21-20-23-22-16(2)29-20/h3-6H,7-14H2,1-2H3,(H,21,23,26)
InChIKeyBSEPNJKJRBUMAT-UHFFFAOYSA-N
MW417.54 g/mol
LogP2.10
Rot. Bonds8

About 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide

4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide (PubChem CID 663757) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
PubChem CID663757
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
SMILESCc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(C)s3)CC2)cc1
InChIInChI=1S/C20H27N5O3S/c1-15-3-5-17(6-4-15)28-14-13-24-9-11-25(12-10-24)19(27)8-7-18(26)21-20-23-22-16(2)29-20/h3-6H,7-14H2,1-2H3,(H,21,23,26)
InChIKeyBSEPNJKJRBUMAT-UHFFFAOYSA-N
XLogP2.10
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide 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

N-[(4-methoxyphenyl)methyl]-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 1400473
4-[4-(5-fluoro-2-methoxybenzyl)piperazin-1-yl]-4-oxo-N-[(2Z)-5-(propan-2-yl)-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 664549
4-[4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-N-[(2Z)-5-(2-methylpropyl)-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
CID 3292212
N-(5-Isobutyl-[1,3,4]thiadiazol-2-yl)-4-oxo-4-[4-(2-p-tolyloxy-ethyl)-piperazin-1-yl]-butyramide
CID 4538458
N-{5-[(E)-2-(4-Methoxy-phenyl)-vinyl]-[1,3,4]thiadiazol-2-yl}-2-p-tolyloxy-acetamide
CID 6230690
4-[4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-4-oxo-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
CID 4282665
4-(4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl)-4-oxo-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)butanamide
CID 1384245
N-{5-[(E)-2-(4-Methoxy-phenyl)-vinyl]-[1,3,4]thiadiazol-2-yl}-2-phenoxy-acetamide
CID 6054553
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide
CID 663447
N-[(2Z)-5-cyclohexyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-[4-(3-fluoro-4-methoxybenzyl)piperazin-1-yl]-4-oxobutanamide
CID 3833042
N'-(5-ethyl-1,3,4-thiadiazol-2-yl)-N-[(4-methoxyphenyl)methyl]butanediamide
CID 944993
N-[(4-methoxyphenyl)methyl]-N'-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanediamide
CID 1423406

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The IUPAC name of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide (CID 663757) is 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide.
What is the SMILES notation for 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The canonical SMILES for 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide is Cc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(C)s3)CC2)cc1.
What is the InChIKey of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
The InChIKey is BSEPNJKJRBUMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-15-3-5-17(6-4-15)28-14-13-24-9-11-25(12-10-24)19(27)8-7-18(26)21-20-23-22-16(2)29-20/h3-6H,7-14H2,1-2H3,(H,21,23,26).
What are the key properties of 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide?
4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide has a molecular weight of 417.54 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 663757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).