1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid

C13H16N4O2S — CID 20885091

IUPAC1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1-c1nnc(N2CCCCCC2)s1
InChIInChI=1S/C13H16N4O2S/c18-11(19)10-6-5-9-17(10)13-15-14-12(20-13)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8H2,(H,18,19)
InChIKeyYUUUHYXIZOVJNZ-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.41
Rot. Bonds3

About 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid

1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid (PubChem CID 20885091) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid
PubChem CID20885091
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1-c1nnc(N2CCCCCC2)s1
InChIInChI=1S/C13H16N4O2S/c18-11(19)10-6-5-9-17(10)13-15-14-12(20-13)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8H2,(H,18,19)
InChIKeyYUUUHYXIZOVJNZ-UHFFFAOYSA-N
XLogP2.41
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid (CID 20885091) is 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1-c1nnc(N2CCCCCC2)s1.
What is the InChIKey of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid?
The InChIKey is YUUUHYXIZOVJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c18-11(19)10-6-5-9-17(10)13-15-14-12(20-13)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8H2,(H,18,19).
What are the key properties of 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid?
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 20885091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).