4-[2-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)-4-pyridinyl]oxadiazole

C18H10N10OS2 — CID 141133670

IUPAC4-[2-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)-4-pyridinyl]oxadiazole
SMILESc1c[nH]c(-c2nc(-c3csnn3)c(-c3cn[nH]n3)c(-c3conn3)c2-c2ccsn2)c1
InChIInChI=1S/C18H10N10OS2/c1-2-10(19-4-1)17-15(9-3-5-30-25-9)14(12-7-29-27-23-12)16(11-6-20-26-22-11)18(21-17)13-8-31-28-24-13/h1-8,19H,(H,20,22,26)
InChIKeyJYXPBCBWFNIBNZ-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.55
Rot. Bonds5

About 4-[2-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)-4-pyridinyl]oxadiazole

4-[2-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)-4-pyridinyl]oxadiazole (PubChem CID 141133670) has the molecular formula C18H10N10OS2 and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-[2-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)-4-pyridinyl]oxadiazole.

Molecular Properties

Compound Name4-[2-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)-4-pyridinyl]oxadiazole
PubChem CID141133670
Molecular FormulaC18H10N10OS2
Molecular Weight446.48 g/mol
Exact Mass446.05
IUPAC Name4-[2-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)-4-pyridinyl]oxadiazole
SMILESc1c[nH]c(-c2nc(-c3csnn3)c(-c3cn[nH]n3)c(-c3conn3)c2-c2ccsn2)c1
InChIInChI=1S/C18H10N10OS2/c1-2-10(19-4-1)17-15(9-3-5-30-25-9)14(12-7-29-27-23-12)16(11-6-20-26-22-11)18(21-17)13-8-31-28-24-13/h1-8,19H,(H,20,22,26)
InChIKeyJYXPBCBWFNIBNZ-UHFFFAOYSA-N
XLogP3.55
TPSA147.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[2-pyridazin-3-yl-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-1-(2H-triazol-4-yl)-4H-pyrimidin-5-yl]oxadiazole
CID 141014228
4-[8-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(1H-triazol-4-yl)cinnolin-7-yl]oxadiazole
CID 141196409

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)-4-pyridinyl]oxadiazole?
The IUPAC name of 4-[2-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)-4-pyridinyl]oxadiazole (CID 141133670) is 4-[2-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)-4-pyridinyl]oxadiazole.
What is the SMILES notation for 4-[2-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)-4-pyridinyl]oxadiazole?
The canonical SMILES for 4-[2-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)-4-pyridinyl]oxadiazole is c1c[nH]c(-c2nc(-c3csnn3)c(-c3cn[nH]n3)c(-c3conn3)c2-c2ccsn2)c1.
What is the InChIKey of 4-[2-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)-4-pyridinyl]oxadiazole?
The InChIKey is JYXPBCBWFNIBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N10OS2/c1-2-10(19-4-1)17-15(9-3-5-30-25-9)14(12-7-29-27-23-12)16(11-6-20-26-22-11)18(21-17)13-8-31-28-24-13/h1-8,19H,(H,20,22,26).
What are the key properties of 4-[2-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)-4-pyridinyl]oxadiazole?
4-[2-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)-4-pyridinyl]oxadiazole has a molecular weight of 446.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)-4-pyridinyl]oxadiazole is sourced from PubChem (CID 141133670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).