N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide

C21H23N5O3S2 — CID 2998296

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
SMILESCCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)s1
InChIInChI=1S/C21H23N5O3S2/c1-2-19-23-24-21(30-19)22-20(27)16-7-6-10-18(15-16)31(28,29)26-13-11-25(12-14-26)17-8-4-3-5-9-17/h3-10,15H,2,11-14H2,1H3,(H,22,24,27)
InChIKeyGPDYRFJRUJYHMD-UHFFFAOYSA-N
MW457.58 g/mol
LogP2.86
Rot. Bonds6

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 2998296) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
PubChem CID2998296
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
SMILESCCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)s1
InChIInChI=1S/C21H23N5O3S2/c1-2-19-23-24-21(30-19)22-20(27)16-7-6-10-18(15-16)31(28,29)26-13-11-25(12-14-26)17-8-4-3-5-9-17/h3-10,15H,2,11-14H2,1H3,(H,22,24,27)
InChIKeyGPDYRFJRUJYHMD-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[methyl(phenylsulfonyl)amino]benzamide
CID 1309961
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(dimethylamino)benzamide
CID 2116125
N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-sulfanylidenemethyl]benzamide
CID 1615340
4-(benzenesulfonamido)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2210290
4-(4-Benzyl-piperazine-1-sulfonyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 650132
3-(diethylsulfamoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1117931
N-({4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}carbamothioyl)-4-fluorobenzamide
CID 1946732
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 2094245
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzamide
CID 2123938
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 2161611
4-(diethylsulfamoyl)-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide
CID 2384970
2-Chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-phenylpiperazine-1-sulfonyl)benzamide
CID 2398837

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide (CID 2998296) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide is CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is GPDYRFJRUJYHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-2-19-23-24-21(30-19)22-20(27)16-7-6-10-18(15-16)31(28,29)26-13-11-25(12-14-26)17-8-4-3-5-9-17/h3-10,15H,2,11-14H2,1H3,(H,22,24,27).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 457.58 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 2998296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).