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

C14H19N5O2S — CID 20885093

IUPAC1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid
SMILESCCCN1CCN(c2nnc(-n3cccc3C(=O)O)s2)CC1
InChIInChI=1S/C14H19N5O2S/c1-2-5-17-7-9-18(10-8-17)13-15-16-14(22-13)19-6-3-4-11(19)12(20)21/h3-4,6H,2,5,7-10H2,1H3,(H,20,21)
InChIKeyCXBJARUQRMWIPU-UHFFFAOYSA-N
MW321.41 g/mol
LogP1.56
Rot. Bonds5

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

1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid (PubChem CID 20885093) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid
PubChem CID20885093
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid
SMILESCCCN1CCN(c2nnc(-n3cccc3C(=O)O)s2)CC1
InChIInChI=1S/C14H19N5O2S/c1-2-5-17-7-9-18(10-8-17)13-15-16-14(22-13)19-6-3-4-11(19)12(20)21/h3-4,6H,2,5,7-10H2,1H3,(H,20,21)
InChIKeyCXBJARUQRMWIPU-UHFFFAOYSA-N
XLogP1.56
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid (CID 20885093) is 1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid is CCCN1CCN(c2nnc(-n3cccc3C(=O)O)s2)CC1.
What is the InChIKey of 1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid?
The InChIKey is CXBJARUQRMWIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-2-5-17-7-9-18(10-8-17)13-15-16-14(22-13)19-6-3-4-11(19)12(20)21/h3-4,6H,2,5,7-10H2,1H3,(H,20,21).
What are the key properties of 1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid?
1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid has a molecular weight of 321.41 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 20885093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).