2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide

C21H23N5O3S2 — CID 20972587

IUPAC2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccccc1-c1nnc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)s1
InChIInChI=1S/C21H23N5O3S2/c1-16-7-5-6-10-18(16)20-23-24-21(30-20)22-19(27)15-25-11-13-26(14-12-25)31(28,29)17-8-3-2-4-9-17/h2-10H,11-15H2,1H3,(H,22,24,27)
InChIKeyMLAYWLRJYBMNBX-UHFFFAOYSA-N
MW457.58 g/mol
LogP2.46
Rot. Bonds6

About 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide

2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 20972587) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID20972587
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccccc1-c1nnc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)s1
InChIInChI=1S/C21H23N5O3S2/c1-16-7-5-6-10-18(16)20-23-24-21(30-20)22-19(27)15-25-11-13-26(14-12-25)31(28,29)17-8-3-2-4-9-17/h2-10H,11-15H2,1H3,(H,22,24,27)
InChIKeyMLAYWLRJYBMNBX-UHFFFAOYSA-N
XLogP2.46
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 20972603
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100515994
N-(2-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 7026017
2-[4-[2-(2,5-dimethylphenoxy)acetyl]piperazin-1-yl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 20972561
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 22197140
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 6466721
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 8743992
N-(2-methylphenyl)-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetamide
CID 39010289
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 1094963
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8554158
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzylacetamide
CID 6467232
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-ethylphenyl)acetamide
CID 9104917

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 20972587) is 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is Cc1ccccc1-c1nnc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)s1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is MLAYWLRJYBMNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-16-7-5-6-10-18(16)20-23-24-21(30-20)22-19(27)15-25-11-13-26(14-12-25)31(28,29)17-8-3-2-4-9-17/h2-10H,11-15H2,1H3,(H,22,24,27).
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 457.58 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 20972587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).