N-[(1S)-1-[5-methyl-2-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

C22H20F6N6O3S — CID 167362391

About N-[(1S)-1-[5-methyl-2-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[(1S)-1-[5-methyl-2-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 167362391) has the molecular formula C22H20F6N6O3S and a molecular weight of 562.50 g/mol. Its IUPAC name is N-[(1S)-1-[5-methyl-2-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-methyl-2-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 167362391
• Molecular Formula: C22H20F6N6O3S
• Molecular Weight: 562.50 g/mol
• Exact Mass: 562.12
• IUPAC Name: N-[(1S)-1-[5-methyl-2-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
• SMILES: Cc1nc([C@H](C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2ncc(C(=O)N3CCOCC3)s2)n1
• InChI: InChI=1S/C22H20F6N6O3S/c1-11(30-18(35)13-7-14(21(23,24)25)9-15(8-13)22(26,27)28)17-31-12(2)32-34(17)20-29-10-16(38-20)19(36)33-3-5-37-6-4-33/h7-11H,3-6H2,1-2H3,(H,30,35)/t11-/m0/s1
• InChIKey: RUVDAYMAXGARJZ-NSHDSACASA-N
• XLogP: 4.03
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-methyl-2-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[(1S)-1-[5-methyl-2-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 167362391) is N-[(1S)-1-[5-methyl-2-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(1S)-1-[5-methyl-2-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[(1S)-1-[5-methyl-2-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is Cc1nc([C@H](C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2ncc(C(=O)N3CCOCC3)s2)n1.

What is the InChIKey of N-[(1S)-1-[5-methyl-2-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is RUVDAYMAXGARJZ-NSHDSACASA-N. The full InChI is InChI=1S/C22H20F6N6O3S/c1-11(30-18(35)13-7-14(21(23,24)25)9-15(8-13)22(26,27)28)17-31-12(2)32-34(17)20-29-10-16(38-20)19(36)33-3-5-37-6-4-33/h7-11H,3-6H2,1-2H3,(H,30,35)/t11-/m0/s1.

What are the key properties of N-[(1S)-1-[5-methyl-2-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?

N-[(1S)-1-[5-methyl-2-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 562.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-methyl-2-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 167362391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).