2-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid

C9H14N4O2S — CID 65270203

IUPAC2-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(c2ncns2)CC1
InChIInChI=1S/C9H14N4O2S/c14-8(15)6-12-2-1-3-13(5-4-12)9-10-7-11-16-9/h7H,1-6H2,(H,14,15)
InChIKeyQNJGWNUBLHUBSP-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.13
Rot. Bonds3

About 2-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid

2-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 65270203) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid
PubChem CID65270203
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name2-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(c2ncns2)CC1
InChIInChI=1S/C9H14N4O2S/c14-8(15)6-12-2-1-3-13(5-4-12)9-10-7-11-16-9/h7H,1-6H2,(H,14,15)
InChIKeyQNJGWNUBLHUBSP-UHFFFAOYSA-N
XLogP0.13
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]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-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid (CID 65270203) is 2-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(c2ncns2)CC1.
What is the InChIKey of 2-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is QNJGWNUBLHUBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c14-8(15)6-12-2-1-3-13(5-4-12)9-10-7-11-16-9/h7H,1-6H2,(H,14,15).
What are the key properties of 2-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 242.30 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 65270203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).