3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one

C29H36F3N7O3S — CID 46202435

About 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one

3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 46202435) has the molecular formula C29H36F3N7O3S and a molecular weight of 619.71 g/mol. Its IUPAC name is 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one
• PubChem CID: 46202435
• Molecular Formula: C29H36F3N7O3S
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.26
• IUPAC Name: 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one
• SMILES: O=C(CC(c1csc(N2CCOCC2)n1)N1CCCN(c2c(OC(F)(F)F)ccc3cccnc23)CC1)N1CCNCC1
• InChI: InChI=1S/C29H36F3N7O3S/c30-29(31,32)42-24-5-4-21-3-1-6-34-26(21)27(24)38-10-2-9-36(13-14-38)23(19-25(40)37-11-7-33-8-12-37)22-20-43-28(35-22)39-15-17-41-18-16-39/h1,3-6,20,23,33H,2,7-19H2
• InChIKey: XSLHERQIRSLWBT-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 86.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	3.50
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)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one?

The IUPAC name of 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one (CID 46202435) is 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one.

What is the SMILES notation for 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one?

The canonical SMILES for 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one is O=C(CC(c1csc(N2CCOCC2)n1)N1CCCN(c2c(OC(F)(F)F)ccc3cccnc23)CC1)N1CCNCC1.

What is the InChIKey of 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one?

The InChIKey is XSLHERQIRSLWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O3S/c30-29(31,32)42-24-5-4-21-3-1-6-34-26(21)27(24)38-10-2-9-36(13-14-38)23(19-25(40)37-11-7-33-8-12-37)22-20-43-28(35-22)39-15-17-41-18-16-39/h1,3-6,20,23,33H,2,7-19H2.

What are the key properties of 3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one?

3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 619.71 g/mol, XLogP of 3.50, 7 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)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 46202435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).