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

C10H16N4O2S2 — CID 60855445

IUPAC2-[[5-[(1-methylpyrrolidin-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCN1CCC(CNc2nnc(SCC(=O)O)s2)C1
InChIInChI=1S/C10H16N4O2S2/c1-14-3-2-7(5-14)4-11-9-12-13-10(18-9)17-6-8(15)16/h7H,2-6H2,1H3,(H,11,12)(H,15,16)
InChIKeyLMLNHRMGDHVXMW-UHFFFAOYSA-N
MW288.40 g/mol
LogP1.08
Rot. Bonds6

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

2-[[5-[(1-methylpyrrolidin-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 60855445) has the molecular formula C10H16N4O2S2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 2-[[5-[(1-methylpyrrolidin-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(1-methylpyrrolidin-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID60855445
Molecular FormulaC10H16N4O2S2
Molecular Weight288.40 g/mol
Exact Mass288.07
IUPAC Name2-[[5-[(1-methylpyrrolidin-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCN1CCC(CNc2nnc(SCC(=O)O)s2)C1
InChIInChI=1S/C10H16N4O2S2/c1-14-3-2-7(5-14)4-11-9-12-13-10(18-9)17-6-8(15)16/h7H,2-6H2,1H3,(H,11,12)(H,15,16)
InChIKeyLMLNHRMGDHVXMW-UHFFFAOYSA-N
XLogP1.08
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(1-methylpyrrolidin-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1-methylpyrrolidin-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(1-methylpyrrolidin-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 60855445) is 2-[[5-[(1-methylpyrrolidin-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(1-methylpyrrolidin-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(1-methylpyrrolidin-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is CN1CCC(CNc2nnc(SCC(=O)O)s2)C1.
What is the InChIKey of 2-[[5-[(1-methylpyrrolidin-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is LMLNHRMGDHVXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S2/c1-14-3-2-7(5-14)4-11-9-12-13-10(18-9)17-6-8(15)16/h7H,2-6H2,1H3,(H,11,12)(H,15,16).
What are the key properties of 2-[[5-[(1-methylpyrrolidin-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(1-methylpyrrolidin-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 288.40 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1-methylpyrrolidin-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 60855445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).