3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(1-methylpiperidin-4-yl)-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)propanamide;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;bis(3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperidin-1-ylpropan-1-one)

C123H166N26O12S4 — CID 158800299

About 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(1-methylpiperidin-4-yl)-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)propanamide;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;bis(3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperidin-1-ylpropan-1-one)

3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(1-methylpiperidin-4-yl)-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)propanamide;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;bis(3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperidin-1-ylpropan-1-one) (PubChem CID 158800299) has the molecular formula C123H166N26O12S4 and a molecular weight of 2329.12 g/mol. Its IUPAC name is 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(1-methylpiperidin-4-yl)-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)propanamide;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;bis(3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperidin-1-ylpropan-1-one).

Molecular Properties

• Compound Name: 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(1-methylpiperidin-4-yl)-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)propanamide;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;bis(3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperidin-1-ylpropan-1-one)
• PubChem CID: 158800299
• Molecular Formula: C123H166N26O12S4
• Molecular Weight: 2329.12 g/mol
• Exact Mass: 2327.21
• IUPAC Name: 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(1-methylpiperidin-4-yl)-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)propanamide;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;bis(3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperidin-1-ylpropan-1-one)
• SMILES: COc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCCCC2)c2csc(N3CCOCC3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCCCC2)c2csc(N3CCOCC3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(=O)NC2CCN(C)CC2)c2csc(N3CCCCC3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2=O)c2csc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C32H45N7O2S.C31H41N7O4S.2C30H40N6O3S/c1-36-18-11-25(12-19-36)34-29(40)22-27(26-23-42-32(35-26)39-14-4-3-5-15-39)37-16-7-17-38(21-20-37)31-28(41-2)10-9-24-8-6-13-33-30(24)31;1-41-26-8-7-23-5-2-9-33-29(23)30(26)37-13-4-12-35(15-16-37)25(21-27(39)32-10-14-36-11-3-6-28(36)40)24-22-43-31(34-24)38-17-19-42-20-18-38;2*1-38-26-9-8-23-7-5-10-31-28(23)29(26)35-14-6-13-33(15-16-35)25(21-27(37)34-11-3-2-4-12-34)24-22-40-30(32-24)36-17-19-39-20-18-36/h6,8-10,13,23,25,27H,3-5,7,11-12,14-22H2,1-2H3,(H,34,40);2,5,7-9,22,25H,3-4,6,10-21H2,1H3,(H,32,39);2*5,7-10,22,25H,2-4,6,11-21H2,1H3
• InChIKey: ITJYZVCBQDNMAS-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 328.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2329.12
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(1-methylpiperidin-4-yl)-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)propanamide;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;bis(3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperidin-1-ylpropan-1-one)?

The IUPAC name of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(1-methylpiperidin-4-yl)-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)propanamide;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;bis(3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperidin-1-ylpropan-1-one) (CID 158800299) is 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(1-methylpiperidin-4-yl)-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)propanamide;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;bis(3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperidin-1-ylpropan-1-one).

What is the SMILES notation for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(1-methylpiperidin-4-yl)-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)propanamide;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;bis(3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperidin-1-ylpropan-1-one)?

The canonical SMILES for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(1-methylpiperidin-4-yl)-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)propanamide;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;bis(3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperidin-1-ylpropan-1-one) is COc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCCCC2)c2csc(N3CCOCC3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCCCC2)c2csc(N3CCOCC3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(=O)NC2CCN(C)CC2)c2csc(N3CCCCC3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2=O)c2csc(N3CCOCC3)n2)CC1.

What is the InChIKey of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(1-methylpiperidin-4-yl)-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)propanamide;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;bis(3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperidin-1-ylpropan-1-one)?

The InChIKey is ITJYZVCBQDNMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O2S.C31H41N7O4S.2C30H40N6O3S/c1-36-18-11-25(12-19-36)34-29(40)22-27(26-23-42-32(35-26)39-14-4-3-5-15-39)37-16-7-17-38(21-20-37)31-28(41-2)10-9-24-8-6-13-33-30(24)31;1-41-26-8-7-23-5-2-9-33-29(23)30(26)37-13-4-12-35(15-16-37)25(21-27(39)32-10-14-36-11-3-6-28(36)40)24-22-43-31(34-24)38-17-19-42-20-18-38;2*1-38-26-9-8-23-7-5-10-31-28(23)29(26)35-14-6-13-33(15-16-35)25(21-27(37)34-11-3-2-4-12-34)24-22-40-30(32-24)36-17-19-39-20-18-36/h6,8-10,13,23,25,27H,3-5,7,11-12,14-22H2,1-2H3,(H,34,40);2,5,7-9,22,25H,3-4,6,10-21H2,1H3,(H,32,39);2*5,7-10,22,25H,2-4,6,11-21H2,1H3.

What are the key properties of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(1-methylpiperidin-4-yl)-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)propanamide;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;bis(3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperidin-1-ylpropan-1-one)?

3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(1-methylpiperidin-4-yl)-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)propanamide;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;bis(3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperidin-1-ylpropan-1-one) has a molecular weight of 2329.12 g/mol, XLogP of 15.85, 32 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(1-methylpiperidin-4-yl)-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)propanamide;3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide;bis(3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperidin-1-ylpropan-1-one) is sourced from PubChem (CID 158800299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).