4-[5-[3-[2-[4-[3-[3-[3-(1H-imidazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]furan-2-yl]-1,3-thiazol-2-yl]piperazin-1-yl]oxan-2-yl]-2-piperidin-1-yl-2-(1,3-thiazolidin-2-yl)pyrrolidin-3-yl]-3-(2-quinazolin-2-yl-1,3-oxazolidin-2-yl)morpholine

C54H65N13O4S3 — CID 123776950

About 4-[5-[3-[2-[4-[3-[3-[3-(1H-imidazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]furan-2-yl]-1,3-thiazol-2-yl]piperazin-1-yl]oxan-2-yl]-2-piperidin-1-yl-2-(1,3-thiazolidin-2-yl)pyrrolidin-3-yl]-3-(2-quinazolin-2-yl-1,3-oxazolidin-2-yl)morpholine

4-[5-[3-[2-[4-[3-[3-[3-(1H-imidazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]furan-2-yl]-1,3-thiazol-2-yl]piperazin-1-yl]oxan-2-yl]-2-piperidin-1-yl-2-(1,3-thiazolidin-2-yl)pyrrolidin-3-yl]-3-(2-quinazolin-2-yl-1,3-oxazolidin-2-yl)morpholine (PubChem CID 123776950) has the molecular formula C54H65N13O4S3 and a molecular weight of 1056.40 g/mol. Its IUPAC name is 4-[5-[3-[2-[4-[3-[3-[3-(1H-imidazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]furan-2-yl]-1,3-thiazol-2-yl]piperazin-1-yl]oxan-2-yl]-2-piperidin-1-yl-2-(1,3-thiazolidin-2-yl)pyrrolidin-3-yl]-3-(2-quinazolin-2-yl-1,3-oxazolidin-2-yl)morpholine.

Molecular Properties

• Compound Name: 4-[5-[3-[2-[4-[3-[3-[3-(1H-imidazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]furan-2-yl]-1,3-thiazol-2-yl]piperazin-1-yl]oxan-2-yl]-2-piperidin-1-yl-2-(1,3-thiazolidin-2-yl)pyrrolidin-3-yl]-3-(2-quinazolin-2-yl-1,3-oxazolidin-2-yl)morpholine
• PubChem CID: 123776950
• Molecular Formula: C54H65N13O4S3
• Molecular Weight: 1056.40 g/mol
• Exact Mass: 1055.44
• IUPAC Name: 4-[5-[3-[2-[4-[3-[3-[3-(1H-imidazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]furan-2-yl]-1,3-thiazol-2-yl]piperazin-1-yl]oxan-2-yl]-2-piperidin-1-yl-2-(1,3-thiazolidin-2-yl)pyrrolidin-3-yl]-3-(2-quinazolin-2-yl-1,3-oxazolidin-2-yl)morpholine
• SMILES: c1ccc2nc(C3(C4COCCN4C4CC(C5OCCCC5N5CCNCC5c5nc(-c6occc6-c6sccc6-c6[nH]ccc6-c6ncc[nH]6)cs5)NC4(C4NCCS4)N4CCCCC4)NCCO3)ncc2c1
• InChI: InChI=1S/C54H65N13O4S3/c1-4-19-65(20-5-1)53(52-59-18-28-73-52)43(67-22-26-68-32-44(67)54(61-17-25-71-54)51-60-30-34-7-2-3-8-38(34)63-51)29-39(64-53)47-41(9-6-23-69-47)66-21-16-55-31-42(66)50-62-40(33-74-50)46-37(11-24-70-46)48-35(12-27-72-48)45-36(10-13-56-45)49-57-14-15-58-49/h2-3,7-8,10-15,24,27,30,33,39,41-44,47,52,55-56,59,61,64H,1,4-6,9,16-23,25-26,28-29,31-32H2,(H,57,58)
• InChIKey: TZCNDNZTEJUEES-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 181.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1056.40
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[2-[4-[3-[3-[3-(1H-imidazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]furan-2-yl]-1,3-thiazol-2-yl]piperazin-1-yl]oxan-2-yl]-2-piperidin-1-yl-2-(1,3-thiazolidin-2-yl)pyrrolidin-3-yl]-3-(2-quinazolin-2-yl-1,3-oxazolidin-2-yl)morpholine?

The IUPAC name of 4-[5-[3-[2-[4-[3-[3-[3-(1H-imidazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]furan-2-yl]-1,3-thiazol-2-yl]piperazin-1-yl]oxan-2-yl]-2-piperidin-1-yl-2-(1,3-thiazolidin-2-yl)pyrrolidin-3-yl]-3-(2-quinazolin-2-yl-1,3-oxazolidin-2-yl)morpholine (CID 123776950) is 4-[5-[3-[2-[4-[3-[3-[3-(1H-imidazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]furan-2-yl]-1,3-thiazol-2-yl]piperazin-1-yl]oxan-2-yl]-2-piperidin-1-yl-2-(1,3-thiazolidin-2-yl)pyrrolidin-3-yl]-3-(2-quinazolin-2-yl-1,3-oxazolidin-2-yl)morpholine.

What is the SMILES notation for 4-[5-[3-[2-[4-[3-[3-[3-(1H-imidazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]furan-2-yl]-1,3-thiazol-2-yl]piperazin-1-yl]oxan-2-yl]-2-piperidin-1-yl-2-(1,3-thiazolidin-2-yl)pyrrolidin-3-yl]-3-(2-quinazolin-2-yl-1,3-oxazolidin-2-yl)morpholine?

The canonical SMILES for 4-[5-[3-[2-[4-[3-[3-[3-(1H-imidazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]furan-2-yl]-1,3-thiazol-2-yl]piperazin-1-yl]oxan-2-yl]-2-piperidin-1-yl-2-(1,3-thiazolidin-2-yl)pyrrolidin-3-yl]-3-(2-quinazolin-2-yl-1,3-oxazolidin-2-yl)morpholine is c1ccc2nc(C3(C4COCCN4C4CC(C5OCCCC5N5CCNCC5c5nc(-c6occc6-c6sccc6-c6[nH]ccc6-c6ncc[nH]6)cs5)NC4(C4NCCS4)N4CCCCC4)NCCO3)ncc2c1.

What is the InChIKey of 4-[5-[3-[2-[4-[3-[3-[3-(1H-imidazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]furan-2-yl]-1,3-thiazol-2-yl]piperazin-1-yl]oxan-2-yl]-2-piperidin-1-yl-2-(1,3-thiazolidin-2-yl)pyrrolidin-3-yl]-3-(2-quinazolin-2-yl-1,3-oxazolidin-2-yl)morpholine?

The InChIKey is TZCNDNZTEJUEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H65N13O4S3/c1-4-19-65(20-5-1)53(52-59-18-28-73-52)43(67-22-26-68-32-44(67)54(61-17-25-71-54)51-60-30-34-7-2-3-8-38(34)63-51)29-39(64-53)47-41(9-6-23-69-47)66-21-16-55-31-42(66)50-62-40(33-74-50)46-37(11-24-70-46)48-35(12-27-72-48)45-36(10-13-56-45)49-57-14-15-58-49/h2-3,7-8,10-15,24,27,30,33,39,41-44,47,52,55-56,59,61,64H,1,4-6,9,16-23,25-26,28-29,31-32H2,(H,57,58).

What are the key properties of 4-[5-[3-[2-[4-[3-[3-[3-(1H-imidazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]furan-2-yl]-1,3-thiazol-2-yl]piperazin-1-yl]oxan-2-yl]-2-piperidin-1-yl-2-(1,3-thiazolidin-2-yl)pyrrolidin-3-yl]-3-(2-quinazolin-2-yl-1,3-oxazolidin-2-yl)morpholine?

4-[5-[3-[2-[4-[3-[3-[3-(1H-imidazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]furan-2-yl]-1,3-thiazol-2-yl]piperazin-1-yl]oxan-2-yl]-2-piperidin-1-yl-2-(1,3-thiazolidin-2-yl)pyrrolidin-3-yl]-3-(2-quinazolin-2-yl-1,3-oxazolidin-2-yl)morpholine has a molecular weight of 1056.40 g/mol, XLogP of 6.70, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[2-[4-[3-[3-[3-(1H-imidazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]furan-2-yl]-1,3-thiazol-2-yl]piperazin-1-yl]oxan-2-yl]-2-piperidin-1-yl-2-(1,3-thiazolidin-2-yl)pyrrolidin-3-yl]-3-(2-quinazolin-2-yl-1,3-oxazolidin-2-yl)morpholine is sourced from PubChem (CID 123776950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).