2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid

C10H16N4O2S — CID 65267837

IUPAC2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1nsc(N2CCCN(CC(=O)O)CC2)n1
InChIInChI=1S/C10H16N4O2S/c1-8-11-10(17-12-8)14-4-2-3-13(5-6-14)7-9(15)16/h2-7H2,1H3,(H,15,16)
InChIKeyZXWCHBZKDZDOCI-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.44
Rot. Bonds3

About 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid

2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 65267837) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid
PubChem CID65267837
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid
SMILESCc1nsc(N2CCCN(CC(=O)O)CC2)n1
InChIInChI=1S/C10H16N4O2S/c1-8-11-10(17-12-8)14-4-2-3-13(5-6-14)7-9(15)16/h2-7H2,1H3,(H,15,16)
InChIKeyZXWCHBZKDZDOCI-UHFFFAOYSA-N
XLogP0.44
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]acetic acid
CID 107304322
2-[2-(Dimethylamino)ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 113957568
2-[4-(3-Methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetic acid
CID 65267716
2-[4-(3-Methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propanoic acid
CID 65267718
2-[(3-Methyl-1,2,4-thiadiazol-5-yl)-propan-2-ylamino]acetic acid
CID 65267894
2-[Cyclopropyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid
CID 65267951
2-[Butan-2-yl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid
CID 65267952
2-[2-Methylpropyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid
CID 65267954
2-[Ethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid
CID 65268011
2-[(3-Methyl-1,2,4-thiadiazol-5-yl)-propylamino]acetic acid
CID 65268069
2-[Carboxymethyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid
CID 65268076
2-[Methyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]acetic acid
CID 65268296

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid (CID 65267837) is 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid is Cc1nsc(N2CCCN(CC(=O)O)CC2)n1.
What is the InChIKey of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is ZXWCHBZKDZDOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-8-11-10(17-12-8)14-4-2-3-13(5-6-14)7-9(15)16/h2-7H2,1H3,(H,15,16).
What are the key properties of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 256.33 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 65267837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).