2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride

C9H16ClN5OS2 — CID 2952753

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCN1CCN(C(=O)CSc2nnc(N)s2)CC1.Cl
InChIInChI=1S/C9H15N5OS2.ClH/c1-13-2-4-14(5-3-13)7(15)6-16-9-12-11-8(10)17-9;/h2-6H2,1H3,(H2,10,11);1H
InChIKeyJKTITZIMWLMMAW-UHFFFAOYSA-N
MW309.85 g/mol
LogP0.41
Rot. Bonds3

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 2952753) has the molecular formula C9H16ClN5OS2 and a molecular weight of 309.85 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID2952753
Molecular FormulaC9H16ClN5OS2
Molecular Weight309.85 g/mol
Exact Mass309.05
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCN1CCN(C(=O)CSc2nnc(N)s2)CC1.Cl
InChIInChI=1S/C9H15N5OS2.ClH/c1-13-2-4-14(5-3-13)7(15)6-16-9-12-11-8(10)17-9;/h2-6H2,1H3,(H2,10,11);1H
InChIKeyJKTITZIMWLMMAW-UHFFFAOYSA-N
XLogP0.41
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.85
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride (CID 2952753) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride is CN1CCN(C(=O)CSc2nnc(N)s2)CC1.Cl.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is JKTITZIMWLMMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5OS2.ClH/c1-13-2-4-14(5-3-13)7(15)6-16-9-12-11-8(10)17-9;/h2-6H2,1H3,(H2,10,11);1H.
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 309.85 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 2952753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).