3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide

C31H38F3N7O4S — CID 70884073

About 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide

3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide (PubChem CID 70884073) has the molecular formula C31H38F3N7O4S and a molecular weight of 661.75 g/mol. Its IUPAC name is 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide
• PubChem CID: 70884073
• Molecular Formula: C31H38F3N7O4S
• Molecular Weight: 661.75 g/mol
• Exact Mass: 661.27
• IUPAC Name: 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide
• SMILES: O=C(CC(c1csc(N2CCOCC2)n1)N1CCCN(c2c(OC(F)(F)F)ccc3cccnc23)CC1)NCCN1CCCC1=O
• InChI: InChI=1S/C31H38F3N7O4S/c32-31(33,34)45-25-7-6-22-4-1-8-36-28(22)29(25)40-12-3-11-38(14-15-40)24(20-26(42)35-9-13-39-10-2-5-27(39)43)23-21-46-30(37-23)41-16-18-44-19-17-41/h1,4,6-8,21,24H,2-3,5,9-20H2,(H,35,42)
• InChIKey: OQLYTANSXMZNAR-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 103.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.75
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide?

The IUPAC name of 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide (CID 70884073) is 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide.

What is the SMILES notation for 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide?

The canonical SMILES for 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide is O=C(CC(c1csc(N2CCOCC2)n1)N1CCCN(c2c(OC(F)(F)F)ccc3cccnc23)CC1)NCCN1CCCC1=O.

What is the InChIKey of 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide?

The InChIKey is OQLYTANSXMZNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O4S/c32-31(33,34)45-25-7-6-22-4-1-8-36-28(22)29(25)40-12-3-11-38(14-15-40)24(20-26(42)35-9-13-39-10-2-5-27(39)43)23-21-46-30(37-23)41-16-18-44-19-17-41/h1,4,6-8,21,24H,2-3,5,9-20H2,(H,35,42).

What are the key properties of 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide?

3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide has a molecular weight of 661.75 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 70884073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).