5-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole

C21H22Cl2N4O2S2 — CID 4006598

IUPAC5-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
SMILESCc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)C(C)C3)n2)cc1
InChIInChI=1S/C21H22Cl2N4O2S2/c1-14-3-5-16(6-4-14)11-20-24-21(30-25-20)26-9-10-27(15(2)13-26)31(28,29)19-12-17(22)7-8-18(19)23/h3-8,12,15H,9-11,13H2,1-2H3
InChIKeyHWGQNUUAEVONKI-UHFFFAOYSA-N
MW497.47 g/mol
LogP4.64
Rot. Bonds5

About 5-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole

5-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole (PubChem CID 4006598) has the molecular formula C21H22Cl2N4O2S2 and a molecular weight of 497.47 g/mol. Its IUPAC name is 5-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
PubChem CID4006598
Molecular FormulaC21H22Cl2N4O2S2
Molecular Weight497.47 g/mol
Exact Mass496.06
IUPAC Name5-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
SMILESCc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)C(C)C3)n2)cc1
InChIInChI=1S/C21H22Cl2N4O2S2/c1-14-3-5-16(6-4-14)11-20-24-21(30-25-20)26-9-10-27(15(2)13-26)31(28,29)19-12-17(22)7-8-18(19)23/h3-8,12,15H,9-11,13H2,1-2H3
InChIKeyHWGQNUUAEVONKI-UHFFFAOYSA-N
XLogP4.64
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole (CID 4006598) is 5-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole is Cc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)C(C)C3)n2)cc1.
What is the InChIKey of 5-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
The InChIKey is HWGQNUUAEVONKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2S2/c1-14-3-5-16(6-4-14)11-20-24-21(30-25-20)26-9-10-27(15(2)13-26)31(28,29)19-12-17(22)7-8-18(19)23/h3-8,12,15H,9-11,13H2,1-2H3.
What are the key properties of 5-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
5-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole has a molecular weight of 497.47 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole is sourced from PubChem (CID 4006598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).