2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole

C17H24N4O3S2 — CID 133381608

IUPAC2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3nnc(C(C)C)s3)CC2)cc1
InChIInChI=1S/C17H24N4O3S2/c1-4-24-14-5-7-15(8-6-14)26(22,23)21-11-9-20(10-12-21)17-19-18-16(25-17)13(2)3/h5-8,13H,4,9-12H2,1-3H3
InChIKeyLEDJYVVJVBPIPS-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.57
Rot. Bonds6

About 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole

2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 133381608) has the molecular formula C17H24N4O3S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID133381608
Molecular FormulaC17H24N4O3S2
Molecular Weight396.54 g/mol
Exact Mass396.13
IUPAC Name2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3nnc(C(C)C)s3)CC2)cc1
InChIInChI=1S/C17H24N4O3S2/c1-4-24-14-5-7-15(8-6-14)26(22,23)21-11-9-20(10-12-21)17-19-18-16(25-17)13(2)3/h5-8,13H,4,9-12H2,1-3H3
InChIKeyLEDJYVVJVBPIPS-UHFFFAOYSA-N
XLogP2.57
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 108780892
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 2448017
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060928
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
2-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3,4-thiadiazole
CID 133382036
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-propan-2-yloxypyrimidine
CID 42474139
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56575912
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
CID 133365981
1-tert-butyl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 113074890
3-cyclopropyl-6-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 122279744
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-5-pyridin-2-yl-1,3,4-thiadiazole
CID 133467171
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585227

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole (CID 133381608) is 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole is CCOc1ccc(S(=O)(=O)N2CCN(c3nnc(C(C)C)s3)CC2)cc1.
What is the InChIKey of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is LEDJYVVJVBPIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S2/c1-4-24-14-5-7-15(8-6-14)26(22,23)21-11-9-20(10-12-21)17-19-18-16(25-17)13(2)3/h5-8,13H,4,9-12H2,1-3H3.
What are the key properties of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole?
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 396.54 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 133381608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).