6-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

C25H26ClF3N6O4S — CID 58228154

About 6-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

6-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58228154) has the molecular formula C25H26ClF3N6O4S and a molecular weight of 599.04 g/mol. Its IUPAC name is 6-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• PubChem CID: 58228154
• Molecular Formula: C25H26ClF3N6O4S
• Molecular Weight: 599.04 g/mol
• Exact Mass: 598.14
• IUPAC Name: 6-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• SMILES: O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2nc(N3CCS(=O)(=O)CC3)ccc12
• InChI: InChI=1S/C25H26ClF3N6O4S/c26-18-2-3-19-17(1-4-21(33-19)35-7-11-40(37,38)12-8-35)22(18)23(36)30-15-20(34-5-9-39-10-6-34)16-13-31-24(32-14-16)25(27,28)29/h1-4,13-14,20H,5-12,15H2,(H,30,36)
• InChIKey: DVZVANYTKZLDOZ-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.04
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The IUPAC name of 6-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58228154) is 6-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

What is the SMILES notation for 6-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The canonical SMILES for 6-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1c(Cl)ccc2nc(N3CCS(=O)(=O)CC3)ccc12.

What is the InChIKey of 6-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The InChIKey is DVZVANYTKZLDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O4S/c26-18-2-3-19-17(1-4-21(33-19)35-7-11-40(37,38)12-8-35)22(18)23(36)30-15-20(34-5-9-39-10-6-34)16-13-31-24(32-14-16)25(27,28)29/h1-4,13-14,20H,5-12,15H2,(H,30,36).

What are the key properties of 6-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

6-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 599.04 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58228154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).