2-(hydroxymethyl)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]pyrrolidine-1-carboxamide

C13H16N4O2S2 — CID 86796814

IUPAC2-(hydroxymethyl)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]pyrrolidine-1-carboxamide
SMILESCc1ccsc1-c1nsc(NC(=O)N2CCCC2CO)n1
InChIInChI=1S/C13H16N4O2S2/c1-8-4-6-20-10(8)11-14-12(21-16-11)15-13(19)17-5-2-3-9(17)7-18/h4,6,9,18H,2-3,5,7H2,1H3,(H,14,15,16,19)
InChIKeyPKVXRWXVHBJLJU-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.56
Rot. Bonds3

About 2-(hydroxymethyl)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]pyrrolidine-1-carboxamide

2-(hydroxymethyl)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]pyrrolidine-1-carboxamide (PubChem CID 86796814) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]pyrrolidine-1-carboxamide
PubChem CID86796814
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name2-(hydroxymethyl)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]pyrrolidine-1-carboxamide
SMILESCc1ccsc1-c1nsc(NC(=O)N2CCCC2CO)n1
InChIInChI=1S/C13H16N4O2S2/c1-8-4-6-20-10(8)11-14-12(21-16-11)15-13(19)17-5-2-3-9(17)7-18/h4,6,9,18H,2-3,5,7H2,1H3,(H,14,15,16,19)
InChIKeyPKVXRWXVHBJLJU-UHFFFAOYSA-N
XLogP2.56
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-(hydroxymethyl)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]pyrrolidine-1-carboxamide (CID 86796814) is 2-(hydroxymethyl)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(hydroxymethyl)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]pyrrolidine-1-carboxamide is Cc1ccsc1-c1nsc(NC(=O)N2CCCC2CO)n1.
What is the InChIKey of 2-(hydroxymethyl)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]pyrrolidine-1-carboxamide?
The InChIKey is PKVXRWXVHBJLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-8-4-6-20-10(8)11-14-12(21-16-11)15-13(19)17-5-2-3-9(17)7-18/h4,6,9,18H,2-3,5,7H2,1H3,(H,14,15,16,19).
What are the key properties of 2-(hydroxymethyl)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]pyrrolidine-1-carboxamide?
2-(hydroxymethyl)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]pyrrolidine-1-carboxamide has a molecular weight of 324.43 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-[3-(3-methylthiophen-2-yl)-1,2,4-thiadiazol-5-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 86796814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).