5-pyrrolidin-2-yl-N-(thian-4-ylmethyl)-1,2,4-oxadiazole-3-carboxamide

C13H20N4O2S — CID 104971074

IUPAC5-pyrrolidin-2-yl-N-(thian-4-ylmethyl)-1,2,4-oxadiazole-3-carboxamide
SMILESO=C(NCC1CCSCC1)c1noc(C2CCCN2)n1
InChIInChI=1S/C13H20N4O2S/c18-12(15-8-9-3-6-20-7-4-9)11-16-13(19-17-11)10-2-1-5-14-10/h9-10,14H,1-8H2,(H,15,18)
InChIKeyFCZAPUAPKQLWSI-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.37
Rot. Bonds4

About 5-pyrrolidin-2-yl-N-(thian-4-ylmethyl)-1,2,4-oxadiazole-3-carboxamide

5-pyrrolidin-2-yl-N-(thian-4-ylmethyl)-1,2,4-oxadiazole-3-carboxamide (PubChem CID 104971074) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 5-pyrrolidin-2-yl-N-(thian-4-ylmethyl)-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-pyrrolidin-2-yl-N-(thian-4-ylmethyl)-1,2,4-oxadiazole-3-carboxamide
PubChem CID104971074
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name5-pyrrolidin-2-yl-N-(thian-4-ylmethyl)-1,2,4-oxadiazole-3-carboxamide
SMILESO=C(NCC1CCSCC1)c1noc(C2CCCN2)n1
InChIInChI=1S/C13H20N4O2S/c18-12(15-8-9-3-6-20-7-4-9)11-16-13(19-17-11)10-2-1-5-14-10/h9-10,14H,1-8H2,(H,15,18)
InChIKeyFCZAPUAPKQLWSI-UHFFFAOYSA-N
XLogP1.37
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-pyrrolidin-2-yl-N-(thian-4-ylmethyl)-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-pyrrolidin-2-yl-N-(thian-4-ylmethyl)-1,2,4-oxadiazole-3-carboxamide (CID 104971074) is 5-pyrrolidin-2-yl-N-(thian-4-ylmethyl)-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-pyrrolidin-2-yl-N-(thian-4-ylmethyl)-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-pyrrolidin-2-yl-N-(thian-4-ylmethyl)-1,2,4-oxadiazole-3-carboxamide is O=C(NCC1CCSCC1)c1noc(C2CCCN2)n1.
What is the InChIKey of 5-pyrrolidin-2-yl-N-(thian-4-ylmethyl)-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is FCZAPUAPKQLWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c18-12(15-8-9-3-6-20-7-4-9)11-16-13(19-17-11)10-2-1-5-14-10/h9-10,14H,1-8H2,(H,15,18).
What are the key properties of 5-pyrrolidin-2-yl-N-(thian-4-ylmethyl)-1,2,4-oxadiazole-3-carboxamide?
5-pyrrolidin-2-yl-N-(thian-4-ylmethyl)-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 296.40 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrrolidin-2-yl-N-(thian-4-ylmethyl)-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 104971074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).