2-[2-[2-[[(2S)-4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetamide

C20H24ClF3N4O3S2 — CID 89355205

About 2-[2-[2-[[(2S)-4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetamide

2-[2-[2-[[(2S)-4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetamide (PubChem CID 89355205) has the molecular formula C20H24ClF3N4O3S2 and a molecular weight of 525.02 g/mol. Its IUPAC name is 2-[2-[2-[[(2S)-4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[[(2S)-4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetamide
• PubChem CID: 89355205
• Molecular Formula: C20H24ClF3N4O3S2
• Molecular Weight: 525.02 g/mol
• Exact Mass: 524.09
• IUPAC Name: 2-[2-[2-[[(2S)-4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetamide
• SMILES: NC(=O)CC1=CSC(SCC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(C(F)(F)F)c3)CCO2)N1
• InChI: InChI=1S/C20H24ClF3N4O3S2/c21-16-2-1-12(5-15(16)20(22,23)24)8-28-3-4-31-14(9-28)7-26-18(30)11-33-19-27-13(10-32-19)6-17(25)29/h1-2,5,10,14,19,27H,3-4,6-9,11H2,(H2,25,29)(H,26,30)/t14-,19?/m0/s1
• InChIKey: ZRHANBSZTMZCTI-KTQQKIMGSA-N
• XLogP: 2.75
• TPSA: 96.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.02
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2S)-4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetamide?

The IUPAC name of 2-[2-[2-[[(2S)-4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetamide (CID 89355205) is 2-[2-[2-[[(2S)-4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for 2-[2-[2-[[(2S)-4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for 2-[2-[2-[[(2S)-4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetamide is NC(=O)CC1=CSC(SCC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(C(F)(F)F)c3)CCO2)N1.

What is the InChIKey of 2-[2-[2-[[(2S)-4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetamide?

The InChIKey is ZRHANBSZTMZCTI-KTQQKIMGSA-N. The full InChI is InChI=1S/C20H24ClF3N4O3S2/c21-16-2-1-12(5-15(16)20(22,23)24)8-28-3-4-31-14(9-28)7-26-18(30)11-33-19-27-13(10-32-19)6-17(25)29/h1-2,5,10,14,19,27H,3-4,6-9,11H2,(H2,25,29)(H,26,30)/t14-,19?/m0/s1.

What are the key properties of 2-[2-[2-[[(2S)-4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetamide?

2-[2-[2-[[(2S)-4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetamide has a molecular weight of 525.02 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[(2S)-4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 89355205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).