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

C10H13F3N4O2S — CID 107304322

IUPAC2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C10H13F3N4O2S/c11-10(12,13)8-14-9(20-15-8)17-3-1-2-16(4-5-17)6-7(18)19/h1-6H2,(H,18,19)
InChIKeyXCBIFDGQNSWPMI-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.15
Rot. Bonds3

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

2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 107304322) has the molecular formula C10H13F3N4O2S and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]acetic acid
PubChem CID107304322
Molecular FormulaC10H13F3N4O2S
Molecular Weight310.30 g/mol
Exact Mass310.07
IUPAC Name2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C10H13F3N4O2S/c11-10(12,13)8-14-9(20-15-8)17-3-1-2-16(4-5-17)6-7(18)19/h1-6H2,(H,18,19)
InChIKeyXCBIFDGQNSWPMI-UHFFFAOYSA-N
XLogP1.15
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]acetic acid (CID 107304322) is 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(c2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is XCBIFDGQNSWPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O2S/c11-10(12,13)8-14-9(20-15-8)17-3-1-2-16(4-5-17)6-7(18)19/h1-6H2,(H,18,19).
What are the key properties of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 310.30 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 107304322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).