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

C22H13N15O2S2 — CID 141180800

IUPAC4-[1-(1,2-oxazol-3-yl)-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-3-pyridinyl]oxadiazole
SMILESc1c[nH]c(C2(c3csnn3)C(c3nn[nH]n3)=C(c3cn[nH]n3)C(c3conn3)=C(c3ccsn3)N2c2ccon2)c1
InChIInChI=1S/C22H13N15O2S2/c1-2-14(23-5-1)22(15-10-41-36-27-15)19(21-28-33-34-29-21)17(12-8-24-32-25-12)18(13-9-39-35-26-13)20(11-4-7-40-31-11)37(22)16-3-6-38-30-16/h1-10,23H,(H,24,25,32)(H,28,29,33,34)
InChIKeySDBOUPRTNWTKRD-UHFFFAOYSA-N
MW583.58 g/mol
LogP2.27
Rot. Bonds7

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

4-[1-(1,2-oxazol-3-yl)-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-3-pyridinyl]oxadiazole (PubChem CID 141180800) has the molecular formula C22H13N15O2S2 and a molecular weight of 583.58 g/mol. Its IUPAC name is 4-[1-(1,2-oxazol-3-yl)-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-3-pyridinyl]oxadiazole.

Molecular Properties

Compound Name4-[1-(1,2-oxazol-3-yl)-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-3-pyridinyl]oxadiazole
PubChem CID141180800
Molecular FormulaC22H13N15O2S2
Molecular Weight583.58 g/mol
Exact Mass583.08
IUPAC Name4-[1-(1,2-oxazol-3-yl)-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-3-pyridinyl]oxadiazole
SMILESc1c[nH]c(C2(c3csnn3)C(c3nn[nH]n3)=C(c3cn[nH]n3)C(c3conn3)=C(c3ccsn3)N2c2ccon2)c1
InChIInChI=1S/C22H13N15O2S2/c1-2-14(23-5-1)22(15-10-41-36-27-15)19(21-28-33-34-29-21)17(12-8-24-32-25-12)18(13-9-39-35-26-13)20(11-4-7-40-31-11)37(22)16-3-6-38-30-16/h1-10,23H,(H,24,25,32)(H,28,29,33,34)
InChIKeySDBOUPRTNWTKRD-UHFFFAOYSA-N
XLogP2.27
TPSA218.68 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.58
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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

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Related Compounds

4-[4-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-2-pyridinyl]oxadiazole
CID 141048954
4-[1-(1,2-oxazol-3-yl)-3-(2H-tetrazol-5-yl)-2-(thiadiazol-4-yl)-6-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-2H-pyridin-5-yl]oxadiazole
CID 141050977
4-[5-(1,2-oxazol-3-yl)-4-(1H-pyrazol-5-yl)-5-[5-(1H-pyrrol-2-yl)-2H-triazol-4-yl]-1-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)tetrazolidin-2-yl]oxadiazole
CID 141073700
4-[1-(1H-pyrrol-2-yl)-3-(2H-tetrazol-5-yl)-2-(thiadiazol-4-yl)-6-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-2H-pyridin-5-yl]oxadiazole
CID 141121728
4-[4-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-6-(thiadiazol-4-yl)-2-(2H-triazol-4-yl)-4H-pyrimidin-1-yl]oxadiazole
CID 141148091
3-[2-(oxadiazol-4-yl)-6-(1,2-oxazol-3-yl)-1-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-3-(thiadiazol-4-yl)-5-(1,2-thiazol-3-yl)-4-pyridinyl]-1,2,5-oxadiazole
CID 141325336
4-[5-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-6-pyridazin-3-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-2,4-dihydropyrimidin-3-yl]oxadiazole
CID 173181808

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,2-oxazol-3-yl)-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-3-pyridinyl]oxadiazole?
The IUPAC name of 4-[1-(1,2-oxazol-3-yl)-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-3-pyridinyl]oxadiazole (CID 141180800) is 4-[1-(1,2-oxazol-3-yl)-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-3-pyridinyl]oxadiazole.
What is the SMILES notation for 4-[1-(1,2-oxazol-3-yl)-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-3-pyridinyl]oxadiazole?
The canonical SMILES for 4-[1-(1,2-oxazol-3-yl)-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-3-pyridinyl]oxadiazole is c1c[nH]c(C2(c3csnn3)C(c3nn[nH]n3)=C(c3cn[nH]n3)C(c3conn3)=C(c3ccsn3)N2c2ccon2)c1.
What is the InChIKey of 4-[1-(1,2-oxazol-3-yl)-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-3-pyridinyl]oxadiazole?
The InChIKey is SDBOUPRTNWTKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N15O2S2/c1-2-14(23-5-1)22(15-10-41-36-27-15)19(21-28-33-34-29-21)17(12-8-24-32-25-12)18(13-9-39-35-26-13)20(11-4-7-40-31-11)37(22)16-3-6-38-30-16/h1-10,23H,(H,24,25,32)(H,28,29,33,34).
What are the key properties of 4-[1-(1,2-oxazol-3-yl)-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-3-pyridinyl]oxadiazole?
4-[1-(1,2-oxazol-3-yl)-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-3-pyridinyl]oxadiazole has a molecular weight of 583.58 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,2-oxazol-3-yl)-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-2-(1,2-thiazol-3-yl)-4-(2H-triazol-4-yl)-3-pyridinyl]oxadiazole is sourced from PubChem (CID 141180800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).