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

C9H15N5O2S2 — CID 83017713

IUPAC2-[[5-[(4-methylpiperazin-1-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCN1CCN(Nc2nnc(SCC(=O)O)s2)CC1
InChIInChI=1S/C9H15N5O2S2/c1-13-2-4-14(5-3-13)12-8-10-11-9(18-8)17-6-7(15)16/h2-6H2,1H3,(H,10,12)(H,15,16)
InChIKeyFJPSPFXAHWXOQC-UHFFFAOYSA-N
MW289.39 g/mol
LogP0.29
Rot. Bonds5

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

2-[[5-[(4-methylpiperazin-1-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 83017713) has the molecular formula C9H15N5O2S2 and a molecular weight of 289.39 g/mol. Its IUPAC name is 2-[[5-[(4-methylpiperazin-1-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(4-methylpiperazin-1-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID83017713
Molecular FormulaC9H15N5O2S2
Molecular Weight289.39 g/mol
Exact Mass289.07
IUPAC Name2-[[5-[(4-methylpiperazin-1-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCN1CCN(Nc2nnc(SCC(=O)O)s2)CC1
InChIInChI=1S/C9H15N5O2S2/c1-13-2-4-14(5-3-13)12-8-10-11-9(18-8)17-6-7(15)16/h2-6H2,1H3,(H,10,12)(H,15,16)
InChIKeyFJPSPFXAHWXOQC-UHFFFAOYSA-N
XLogP0.29
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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2-[[5-(5-methylhexan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
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2-[[5-(cyclopropylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 64553874
2-[[5-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 106097451
2-[[5-[(1-methylimidazol-2-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 63295889
2-[[5-(morpholin-4-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methylpiperazin-1-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(4-methylpiperazin-1-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 83017713) is 2-[[5-[(4-methylpiperazin-1-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(4-methylpiperazin-1-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(4-methylpiperazin-1-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is CN1CCN(Nc2nnc(SCC(=O)O)s2)CC1.
What is the InChIKey of 2-[[5-[(4-methylpiperazin-1-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is FJPSPFXAHWXOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2S2/c1-13-2-4-14(5-3-13)12-8-10-11-9(18-8)17-6-7(15)16/h2-6H2,1H3,(H,10,12)(H,15,16).
What are the key properties of 2-[[5-[(4-methylpiperazin-1-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(4-methylpiperazin-1-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 289.39 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methylpiperazin-1-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 83017713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).