2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl N-[2-[2-[2-[2-[2-[2-[[(2R)-3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C57H68F2N6O14S2 — CID 168818068

About 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl N-[2-[2-[2-[2-[2-[2-[[(2R)-3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl N-[2-[2-[2-[2-[2-[2-[[(2R)-3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 168818068) has the molecular formula C57H68F2N6O14S2 and a molecular weight of 1163.33 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl N-[2-[2-[2-[2-[2-[2-[[(2R)-3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl N-[2-[2-[2-[2-[2-[2-[[(2R)-3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 168818068
• Molecular Formula: C57H68F2N6O14S2
• Molecular Weight: 1163.33 g/mol
• Exact Mass: 1162.42
• IUPAC Name: 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl N-[2-[2-[2-[2-[2-[2-[[(2R)-3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCOC(=O)NCCOCCOCCOCCOCCOCCNC[C@@H](O)COc1ccc(OCc2ccc(F)cc2)c(OCc2ccc(F)cc2)c1
• InChI: InChI=1S/C57H68F2N6O14S2/c1-57(2,3)81(68,69)54-32-47-48(62-38-63-55(47)65-44-12-15-53-49(30-44)64-39-80-53)33-52(54)75-28-29-76-56(67)61-17-19-71-21-23-73-25-27-74-26-24-72-22-20-70-18-16-60-34-45(66)37-77-46-13-14-50(78-35-40-4-8-42(58)9-5-40)51(31-46)79-36-41-6-10-43(59)11-7-41/h4-15,30-33,38-39,45,60,66H,16-29,34-37H2,1-3H3,(H,61,67)(H,62,63,65)/t45-/m1/s1
• InChIKey: ONDGOFWWYBRUHT-WBVITSLISA-N
• XLogP: 8.21
• TPSA: 238.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.33
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl N-[2-[2-[2-[2-[2-[2-[[(2R)-3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl N-[2-[2-[2-[2-[2-[2-[[(2R)-3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 168818068) is 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl N-[2-[2-[2-[2-[2-[2-[[(2R)-3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl N-[2-[2-[2-[2-[2-[2-[[(2R)-3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl N-[2-[2-[2-[2-[2-[2-[[(2R)-3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCOC(=O)NCCOCCOCCOCCOCCOCCNC[C@@H](O)COc1ccc(OCc2ccc(F)cc2)c(OCc2ccc(F)cc2)c1.

What is the InChIKey of 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl N-[2-[2-[2-[2-[2-[2-[[(2R)-3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is ONDGOFWWYBRUHT-WBVITSLISA-N. The full InChI is InChI=1S/C57H68F2N6O14S2/c1-57(2,3)81(68,69)54-32-47-48(62-38-63-55(47)65-44-12-15-53-49(30-44)64-39-80-53)33-52(54)75-28-29-76-56(67)61-17-19-71-21-23-73-25-27-74-26-24-72-22-20-70-18-16-60-34-45(66)37-77-46-13-14-50(78-35-40-4-8-42(58)9-5-40)51(31-46)79-36-41-6-10-43(59)11-7-41/h4-15,30-33,38-39,45,60,66H,16-29,34-37H2,1-3H3,(H,61,67)(H,62,63,65)/t45-/m1/s1.

What are the key properties of 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl N-[2-[2-[2-[2-[2-[2-[[(2R)-3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl N-[2-[2-[2-[2-[2-[2-[[(2R)-3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1163.33 g/mol, XLogP of 8.21, 36 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl N-[2-[2-[2-[2-[2-[2-[[(2R)-3-[3,4-bis[(4-fluorophenyl)methoxy]phenoxy]-2-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 168818068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).