N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

C23H25N5O3S2 — CID 3220468

IUPACN-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)c3ccccc3C)s2)CC1
InChIInChI=1S/C23H25N5O3S2/c1-16-7-3-4-8-17(16)21(30)24-22-25-26-23(33-22)32-15-20(29)28-13-11-27(12-14-28)18-9-5-6-10-19(18)31-2/h3-10H,11-15H2,1-2H3,(H,24,25,30)
InChIKeyBIMXMRQMULCOBI-UHFFFAOYSA-N
MW483.62 g/mol
LogP3.55
Rot. Bonds7

About N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (PubChem CID 3220468) has the molecular formula C23H25N5O3S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
PubChem CID3220468
Molecular FormulaC23H25N5O3S2
Molecular Weight483.62 g/mol
Exact Mass483.14
IUPAC NameN-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)c3ccccc3C)s2)CC1
InChIInChI=1S/C23H25N5O3S2/c1-16-7-3-4-8-17(16)21(30)24-22-25-26-23(33-22)32-15-20(29)28-13-11-27(12-14-28)18-9-5-6-10-19(18)31-2/h3-10H,11-15H2,1-2H3,(H,24,25,30)
InChIKeyBIMXMRQMULCOBI-UHFFFAOYSA-N
XLogP3.55
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide 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-ethoxy-N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 7096108
2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285140
2-ethoxy-N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 7096103
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(2-methylphenyl)-2-oxoacetamide
CID 113097868
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 42448265
N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 42805579
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9335378
methyl 4-[[2-[[5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 42388466
4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 1402982
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 2079801
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 4796208
2-[[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 30863166

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The IUPAC name of N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (CID 3220468) is N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is COc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)c3ccccc3C)s2)CC1.
What is the InChIKey of N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The InChIKey is BIMXMRQMULCOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S2/c1-16-7-3-4-8-17(16)21(30)24-22-25-26-23(33-22)32-15-20(29)28-13-11-27(12-14-28)18-9-5-6-10-19(18)31-2/h3-10H,11-15H2,1-2H3,(H,24,25,30).
What are the key properties of N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide has a molecular weight of 483.62 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 3220468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).