2-[[5-(3-ethyl-4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C11H18N4O2S2 — CID 63635232

IUPAC2-[[5-(3-ethyl-4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCCC1CN(c2nnc(SCC(=O)O)s2)CCN1C
InChIInChI=1S/C11H18N4O2S2/c1-3-8-6-15(5-4-14(8)2)10-12-13-11(19-10)18-7-9(16)17/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyWJUFHXXOADWSCL-UHFFFAOYSA-N
MW302.43 g/mol
LogP1.25
Rot. Bonds5

About 2-[[5-(3-ethyl-4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(3-ethyl-4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 63635232) has the molecular formula C11H18N4O2S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 2-[[5-(3-ethyl-4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-ethyl-4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID63635232
Molecular FormulaC11H18N4O2S2
Molecular Weight302.43 g/mol
Exact Mass302.09
IUPAC Name2-[[5-(3-ethyl-4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCCC1CN(c2nnc(SCC(=O)O)s2)CCN1C
InChIInChI=1S/C11H18N4O2S2/c1-3-8-6-15(5-4-14(8)2)10-12-13-11(19-10)18-7-9(16)17/h8H,3-7H2,1-2H3,(H,16,17)
InChIKeyWJUFHXXOADWSCL-UHFFFAOYSA-N
XLogP1.25
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-ethyl-4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-ethyl-4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 63635232) is 2-[[5-(3-ethyl-4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-ethyl-4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-ethyl-4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is CCC1CN(c2nnc(SCC(=O)O)s2)CCN1C.
What is the InChIKey of 2-[[5-(3-ethyl-4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is WJUFHXXOADWSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S2/c1-3-8-6-15(5-4-14(8)2)10-12-13-11(19-10)18-7-9(16)17/h8H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[[5-(3-ethyl-4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(3-ethyl-4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 302.43 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-ethyl-4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63635232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).