4-[6-[1-(2,3-dihydropyrrol-1-yl)-5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-3-yl)-1-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-4-(1H-triazol-4-yl)-1,3-thiazolidin-2-yl]-5-(4,5-dihydro-1,3-thiazol-2-yl)-3-(furan-2-yl)-5-imidazolidin-1-yl-4-pyrrolidin-1-yl-6-(thiadiazol-4-yl)-1-(thiatriazol-5-yl)-4-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-2-thiophen-2-ylpiperidin-2-yl]oxadiazole

C60H54N30O4S7 — CID 139628757

IUPAC4-[6-[1-(2,3-dihydropyrrol-1-yl)-5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-3-yl)-1-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-4-(1H-triazol-4-yl)-1,3-thiazolidin-2-yl]-5-(4,5-dihydro-1,3-thiazol-2-yl)-3-(furan-2-yl)-5-imidazolidin-1-yl-4-pyrrolidin-1-yl-6-(thiadiazol-4-yl)-1-(thiatriazol-5-yl)-4-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-2-thiophen-2-ylpiperidin-2-yl]oxadiazole
SMILESC1=CN(S2(c3ccc[nH]3)C(c3cc[nH]n3)(c3ncc[nH]3)C(c3c[nH]nn3)(c3nnn[nH]3)N(c3ncco3)C2(c2ccon2)C2(c3csnn3)N(c3nnns3)C(c3conn3)(c3cccs3)C(c3ccco3)(c3nccs3)C(c3ccsn3)(N3CCCC3)C2(C2=NCCS2)N2CCNC2)CC1
InChIInChI=1S/C60H54N30O4S7/c1-2-23-86(22-1)57(39-13-31-98-78-39)53(44-8-6-27-91-44,49-65-20-32-96-49)54(42-35-94-83-72-42,45-9-7-30-95-45)90(52-76-82-85-100-52)58(43-36-99-84-73-43,59(57,50-66-21-33-97-50)87-26-18-61-37-87)60(40-12-28-93-77-40)89(51-67-19-29-92-51)55(41-34-69-79-71-41,47-74-80-81-75-47)56(38-11-15-68-70-38,48-63-16-17-64-48)101(60,46-10-5-14-62-46)88-24-3-4-25-88/h3,5-17,19-20,24,27-32,34-36,61-62H,1-2,4,18,21-23,25-26,33,37H2,(H,63,64)(H,68,70)(H,69,71,79)(H,74,75,80,81)
InChIKeyPUVCJIRBNIYSSG-UHFFFAOYSA-N
MW1483.77 g/mol
LogP6.76
Rot. Bonds19

About 4-[6-[1-(2,3-dihydropyrrol-1-yl)-5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-3-yl)-1-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-4-(1H-triazol-4-yl)-1,3-thiazolidin-2-yl]-5-(4,5-dihydro-1,3-thiazol-2-yl)-3-(furan-2-yl)-5-imidazolidin-1-yl-4-pyrrolidin-1-yl-6-(thiadiazol-4-yl)-1-(thiatriazol-5-yl)-4-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-2-thiophen-2-ylpiperidin-2-yl]oxadiazole

4-[6-[1-(2,3-dihydropyrrol-1-yl)-5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-3-yl)-1-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-4-(1H-triazol-4-yl)-1,3-thiazolidin-2-yl]-5-(4,5-dihydro-1,3-thiazol-2-yl)-3-(furan-2-yl)-5-imidazolidin-1-yl-4-pyrrolidin-1-yl-6-(thiadiazol-4-yl)-1-(thiatriazol-5-yl)-4-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-2-thiophen-2-ylpiperidin-2-yl]oxadiazole (PubChem CID 139628757) has the molecular formula C60H54N30O4S7 and a molecular weight of 1483.77 g/mol. Its IUPAC name is 4-[6-[1-(2,3-dihydropyrrol-1-yl)-5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-3-yl)-1-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-4-(1H-triazol-4-yl)-1,3-thiazolidin-2-yl]-5-(4,5-dihydro-1,3-thiazol-2-yl)-3-(furan-2-yl)-5-imidazolidin-1-yl-4-pyrrolidin-1-yl-6-(thiadiazol-4-yl)-1-(thiatriazol-5-yl)-4-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-2-thiophen-2-ylpiperidin-2-yl]oxadiazole.

Molecular Properties

Compound Name4-[6-[1-(2,3-dihydropyrrol-1-yl)-5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-3-yl)-1-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-4-(1H-triazol-4-yl)-1,3-thiazolidin-2-yl]-5-(4,5-dihydro-1,3-thiazol-2-yl)-3-(furan-2-yl)-5-imidazolidin-1-yl-4-pyrrolidin-1-yl-6-(thiadiazol-4-yl)-1-(thiatriazol-5-yl)-4-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-2-thiophen-2-ylpiperidin-2-yl]oxadiazole
PubChem CID139628757
Molecular FormulaC60H54N30O4S7
Molecular Weight1483.77 g/mol
Exact Mass1482.30
IUPAC Name4-[6-[1-(2,3-dihydropyrrol-1-yl)-5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-3-yl)-1-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-4-(1H-triazol-4-yl)-1,3-thiazolidin-2-yl]-5-(4,5-dihydro-1,3-thiazol-2-yl)-3-(furan-2-yl)-5-imidazolidin-1-yl-4-pyrrolidin-1-yl-6-(thiadiazol-4-yl)-1-(thiatriazol-5-yl)-4-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-2-thiophen-2-ylpiperidin-2-yl]oxadiazole
SMILESC1=CN(S2(c3ccc[nH]3)C(c3cc[nH]n3)(c3ncc[nH]3)C(c3c[nH]nn3)(c3nnn[nH]3)N(c3ncco3)C2(c2ccon2)C2(c3csnn3)N(c3nnns3)C(c3conn3)(c3cccs3)C(c3ccco3)(c3nccs3)C(c3ccsn3)(N3CCCC3)C2(C2=NCCS2)N2CCNC2)CC1
InChIInChI=1S/C60H54N30O4S7/c1-2-23-86(22-1)57(39-13-31-98-78-39)53(44-8-6-27-91-44,49-65-20-32-96-49)54(42-35-94-83-72-42,45-9-7-30-95-45)90(52-76-82-85-100-52)58(43-36-99-84-73-43,59(57,50-66-21-33-97-50)87-26-18-61-37-87)60(40-12-28-93-77-40)89(51-67-19-29-92-51)55(41-34-69-79-71-41,47-74-80-81-75-47)56(38-11-15-68-70-38,48-63-16-17-64-48)101(60,46-10-5-14-62-46)88-24-3-4-25-88/h3,5-17,19-20,24,27-32,34-36,61-62H,1-2,4,18,21-23,25-26,33,37H2,(H,63,64)(H,68,70)(H,69,71,79)(H,74,75,80,81)
InChIKeyPUVCJIRBNIYSSG-UHFFFAOYSA-N
XLogP6.76
TPSA404.12 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds19
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001483.77
LogP ≤ 56.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Analyze 4-[6-[1-(2,3-dihydropyrrol-1-yl)-5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-3-yl)-1-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-4-(1H-triazol-4-yl)-1,3-thiazolidin-2-yl]-5-(4,5-dihydro-1,3-thiazol-2-yl)-3-(furan-2-yl)-5-imidazolidin-1-yl-4-pyrrolidin-1-yl-6-(thiadiazol-4-yl)-1-(thiatriazol-5-yl)-4-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-2-thiophen-2-ylpiperidin-2-yl]oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-(2,3-dihydropyrrol-1-yl)-5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-3-yl)-1-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-4-(1H-triazol-4-yl)-1,3-thiazolidin-2-yl]-5-(4,5-dihydro-1,3-thiazol-2-yl)-3-(furan-2-yl)-5-imidazolidin-1-yl-4-pyrrolidin-1-yl-6-(thiadiazol-4-yl)-1-(thiatriazol-5-yl)-4-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-2-thiophen-2-ylpiperidin-2-yl]oxadiazole?
The IUPAC name of 4-[6-[1-(2,3-dihydropyrrol-1-yl)-5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-3-yl)-1-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-4-(1H-triazol-4-yl)-1,3-thiazolidin-2-yl]-5-(4,5-dihydro-1,3-thiazol-2-yl)-3-(furan-2-yl)-5-imidazolidin-1-yl-4-pyrrolidin-1-yl-6-(thiadiazol-4-yl)-1-(thiatriazol-5-yl)-4-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-2-thiophen-2-ylpiperidin-2-yl]oxadiazole (CID 139628757) is 4-[6-[1-(2,3-dihydropyrrol-1-yl)-5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-3-yl)-1-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-4-(1H-triazol-4-yl)-1,3-thiazolidin-2-yl]-5-(4,5-dihydro-1,3-thiazol-2-yl)-3-(furan-2-yl)-5-imidazolidin-1-yl-4-pyrrolidin-1-yl-6-(thiadiazol-4-yl)-1-(thiatriazol-5-yl)-4-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-2-thiophen-2-ylpiperidin-2-yl]oxadiazole.
What is the SMILES notation for 4-[6-[1-(2,3-dihydropyrrol-1-yl)-5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-3-yl)-1-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-4-(1H-triazol-4-yl)-1,3-thiazolidin-2-yl]-5-(4,5-dihydro-1,3-thiazol-2-yl)-3-(furan-2-yl)-5-imidazolidin-1-yl-4-pyrrolidin-1-yl-6-(thiadiazol-4-yl)-1-(thiatriazol-5-yl)-4-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-2-thiophen-2-ylpiperidin-2-yl]oxadiazole?
The canonical SMILES for 4-[6-[1-(2,3-dihydropyrrol-1-yl)-5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-3-yl)-1-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-4-(1H-triazol-4-yl)-1,3-thiazolidin-2-yl]-5-(4,5-dihydro-1,3-thiazol-2-yl)-3-(furan-2-yl)-5-imidazolidin-1-yl-4-pyrrolidin-1-yl-6-(thiadiazol-4-yl)-1-(thiatriazol-5-yl)-4-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-2-thiophen-2-ylpiperidin-2-yl]oxadiazole is C1=CN(S2(c3ccc[nH]3)C(c3cc[nH]n3)(c3ncc[nH]3)C(c3c[nH]nn3)(c3nnn[nH]3)N(c3ncco3)C2(c2ccon2)C2(c3csnn3)N(c3nnns3)C(c3conn3)(c3cccs3)C(c3ccco3)(c3nccs3)C(c3ccsn3)(N3CCCC3)C2(C2=NCCS2)N2CCNC2)CC1.
What is the InChIKey of 4-[6-[1-(2,3-dihydropyrrol-1-yl)-5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-3-yl)-1-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-4-(1H-triazol-4-yl)-1,3-thiazolidin-2-yl]-5-(4,5-dihydro-1,3-thiazol-2-yl)-3-(furan-2-yl)-5-imidazolidin-1-yl-4-pyrrolidin-1-yl-6-(thiadiazol-4-yl)-1-(thiatriazol-5-yl)-4-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-2-thiophen-2-ylpiperidin-2-yl]oxadiazole?
The InChIKey is PUVCJIRBNIYSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54N30O4S7/c1-2-23-86(22-1)57(39-13-31-98-78-39)53(44-8-6-27-91-44,49-65-20-32-96-49)54(42-35-94-83-72-42,45-9-7-30-95-45)90(52-76-82-85-100-52)58(43-36-99-84-73-43,59(57,50-66-21-33-97-50)87-26-18-61-37-87)60(40-12-28-93-77-40)89(51-67-19-29-92-51)55(41-34-69-79-71-41,47-74-80-81-75-47)56(38-11-15-68-70-38,48-63-16-17-64-48)101(60,46-10-5-14-62-46)88-24-3-4-25-88/h3,5-17,19-20,24,27-32,34-36,61-62H,1-2,4,18,21-23,25-26,33,37H2,(H,63,64)(H,68,70)(H,69,71,79)(H,74,75,80,81).
What are the key properties of 4-[6-[1-(2,3-dihydropyrrol-1-yl)-5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-3-yl)-1-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-4-(1H-triazol-4-yl)-1,3-thiazolidin-2-yl]-5-(4,5-dihydro-1,3-thiazol-2-yl)-3-(furan-2-yl)-5-imidazolidin-1-yl-4-pyrrolidin-1-yl-6-(thiadiazol-4-yl)-1-(thiatriazol-5-yl)-4-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-2-thiophen-2-ylpiperidin-2-yl]oxadiazole?
4-[6-[1-(2,3-dihydropyrrol-1-yl)-5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-3-yl)-1-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-4-(1H-triazol-4-yl)-1,3-thiazolidin-2-yl]-5-(4,5-dihydro-1,3-thiazol-2-yl)-3-(furan-2-yl)-5-imidazolidin-1-yl-4-pyrrolidin-1-yl-6-(thiadiazol-4-yl)-1-(thiatriazol-5-yl)-4-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-2-thiophen-2-ylpiperidin-2-yl]oxadiazole has a molecular weight of 1483.77 g/mol, XLogP of 6.76, 19 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-(2,3-dihydropyrrol-1-yl)-5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-5-(1H-pyrazol-3-yl)-1-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-4-(1H-triazol-4-yl)-1,3-thiazolidin-2-yl]-5-(4,5-dihydro-1,3-thiazol-2-yl)-3-(furan-2-yl)-5-imidazolidin-1-yl-4-pyrrolidin-1-yl-6-(thiadiazol-4-yl)-1-(thiatriazol-5-yl)-4-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)-2-thiophen-2-ylpiperidin-2-yl]oxadiazole is sourced from PubChem (CID 139628757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).