2-cyclopropyl-4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazole;4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-2-propan-2-yl-1,3-thiazole;4-[4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazol-2-yl]morpholine

C85H114F2N16O4S3 — CID 161088231

About 2-cyclopropyl-4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazole;4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-2-propan-2-yl-1,3-thiazole;4-[4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazol-2-yl]morpholine

2-cyclopropyl-4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazole;4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-2-propan-2-yl-1,3-thiazole;4-[4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazol-2-yl]morpholine (PubChem CID 161088231) has the molecular formula C85H114F2N16O4S3 and a molecular weight of 1558.15 g/mol. Its IUPAC name is 2-cyclopropyl-4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazole;4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-2-propan-2-yl-1,3-thiazole;4-[4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazol-2-yl]morpholine.

Molecular Properties

• Compound Name: 2-cyclopropyl-4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazole;4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-2-propan-2-yl-1,3-thiazole;4-[4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazol-2-yl]morpholine
• PubChem CID: 161088231
• Molecular Formula: C85H114F2N16O4S3
• Molecular Weight: 1558.15 g/mol
• Exact Mass: 1556.83
• IUPAC Name: 2-cyclopropyl-4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazole;4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-2-propan-2-yl-1,3-thiazole;4-[4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazol-2-yl]morpholine
• SMILES: COc1ccc2cccnc2c1N1CCCN(C(CCN2CCC(F)(F)C2)c2csc(C(C)C)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CCN2CCCC2)c2csc(C3CC3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CCN2CCCC2)c2csc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C29H40N6O2S.C28H37F2N5OS.C28H37N5OS/c1-36-26-8-7-23-6-4-10-30-27(23)28(26)34-14-5-13-33(16-17-34)25(9-15-32-11-2-3-12-32)24-22-38-29(31-24)35-18-20-37-21-19-35;1-20(2)27-32-22(18-37-27)23(9-14-33-15-10-28(29,30)19-33)34-12-5-13-35(17-16-34)26-24(36-3)8-7-21-6-4-11-31-25(21)26;1-34-25-10-9-21-6-4-12-29-26(21)27(25)33-16-5-15-32(18-19-33)24(11-17-31-13-2-3-14-31)23-20-35-28(30-23)22-7-8-22/h4,6-8,10,22,25H,2-3,5,9,11-21H2,1H3;4,6-8,11,18,20,23H,5,9-10,12-17,19H2,1-3H3;4,6,9-10,12,20,22,24H,2-3,5,7-8,11,13-19H2,1H3
• InChIKey: UGUVSXDGNXMHIP-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 146.66 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1558.15
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazole;4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-2-propan-2-yl-1,3-thiazole;4-[4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazol-2-yl]morpholine?

The IUPAC name of 2-cyclopropyl-4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazole;4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-2-propan-2-yl-1,3-thiazole;4-[4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazol-2-yl]morpholine (CID 161088231) is 2-cyclopropyl-4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazole;4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-2-propan-2-yl-1,3-thiazole;4-[4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazol-2-yl]morpholine.

What is the SMILES notation for 2-cyclopropyl-4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazole;4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-2-propan-2-yl-1,3-thiazole;4-[4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazol-2-yl]morpholine?

The canonical SMILES for 2-cyclopropyl-4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazole;4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-2-propan-2-yl-1,3-thiazole;4-[4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazol-2-yl]morpholine is COc1ccc2cccnc2c1N1CCCN(C(CCN2CCC(F)(F)C2)c2csc(C(C)C)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CCN2CCCC2)c2csc(C3CC3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CCN2CCCC2)c2csc(N3CCOCC3)n2)CC1.

What is the InChIKey of 2-cyclopropyl-4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazole;4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-2-propan-2-yl-1,3-thiazole;4-[4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazol-2-yl]morpholine?

The InChIKey is UGUVSXDGNXMHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O2S.C28H37F2N5OS.C28H37N5OS/c1-36-26-8-7-23-6-4-10-30-27(23)28(26)34-14-5-13-33(16-17-34)25(9-15-32-11-2-3-12-32)24-22-38-29(31-24)35-18-20-37-21-19-35;1-20(2)27-32-22(18-37-27)23(9-14-33-15-10-28(29,30)19-33)34-12-5-13-35(17-16-34)26-24(36-3)8-7-21-6-4-11-31-25(21)26;1-34-25-10-9-21-6-4-12-29-26(21)27(25)33-16-5-15-32(18-19-33)24(11-17-31-13-2-3-14-31)23-20-35-28(30-23)22-7-8-22/h4,6-8,10,22,25H,2-3,5,9,11-21H2,1H3;4,6-8,11,18,20,23H,5,9-10,12-17,19H2,1-3H3;4,6,9-10,12,20,22,24H,2-3,5,7-8,11,13-19H2,1H3.

What are the key properties of 2-cyclopropyl-4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazole;4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-2-propan-2-yl-1,3-thiazole;4-[4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazol-2-yl]morpholine?

2-cyclopropyl-4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazole;4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-2-propan-2-yl-1,3-thiazole;4-[4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazol-2-yl]morpholine has a molecular weight of 1558.15 g/mol, XLogP of 15.40, 24 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazole;4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-2-propan-2-yl-1,3-thiazole;4-[4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-1,3-thiazol-2-yl]morpholine is sourced from PubChem (CID 161088231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).