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

C31H40F3N7O4S — CID 89075325

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

N-[2-[formyl(propyl)amino]ethyl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide (PubChem CID 89075325) has the molecular formula C31H40F3N7O4S and a molecular weight of 663.77 g/mol. Its IUPAC name is N-[2-[formyl(propyl)amino]ethyl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-[formyl(propyl)amino]ethyl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide
• PubChem CID: 89075325
• Molecular Formula: C31H40F3N7O4S
• Molecular Weight: 663.77 g/mol
• Exact Mass: 663.28
• IUPAC Name: N-[2-[formyl(propyl)amino]ethyl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide
• SMILES: CCCN(C=O)CCNC(=O)CC(c1csc(N2CCOCC2)n1)N1CCCN(c2c(OC(F)(F)F)ccc3cccnc23)CC1
• InChI: InChI=1S/C31H40F3N7O4S/c1-2-10-38(22-42)13-9-35-27(43)20-25(24-21-46-30(37-24)41-16-18-44-19-17-41)39-11-4-12-40(15-14-39)29-26(45-31(32,33)34)7-6-23-5-3-8-36-28(23)29/h3,5-8,21-22,25H,2,4,9-20H2,1H3,(H,35,43)
• InChIKey: NVIOLKJNGNGSNG-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 103.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.77
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[formyl(propyl)amino]ethyl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide (CID 89075325) is N-[2-[formyl(propyl)amino]ethyl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide.

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

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

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

The InChIKey is NVIOLKJNGNGSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N7O4S/c1-2-10-38(22-42)13-9-35-27(43)20-25(24-21-46-30(37-24)41-16-18-44-19-17-41)39-11-4-12-40(15-14-39)29-26(45-31(32,33)34)7-6-23-5-3-8-36-28(23)29/h3,5-8,21-22,25H,2,4,9-20H2,1H3,(H,35,43).

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

N-[2-[formyl(propyl)amino]ethyl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide has a molecular weight of 663.77 g/mol, XLogP of 4.05, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[formyl(propyl)amino]ethyl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 89075325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).