1-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperazin-1-yl]-2-morpholin-4-ylethanone

C23H25ClF3N7O4S — CID 140736698

About 1-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperazin-1-yl]-2-morpholin-4-ylethanone

1-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperazin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 140736698) has the molecular formula C23H25ClF3N7O4S and a molecular weight of 588.01 g/mol. Its IUPAC name is 1-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperazin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 1-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
• PubChem CID: 140736698
• Molecular Formula: C23H25ClF3N7O4S
• Molecular Weight: 588.01 g/mol
• Exact Mass: 587.13
• IUPAC Name: 1-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
• SMILES: O=C(CN1CCOCC1)N1CCNC(C(F)(F)F)C1c1nc(NCc2ccc(Cl)s2)n(C(=O)c2ccoc2)n1
• InChI: InChI=1S/C23H25ClF3N7O4S/c24-16-2-1-15(39-16)11-29-22-30-20(31-34(22)21(36)14-3-8-38-13-14)18-19(23(25,26)27)28-4-5-33(18)17(35)12-32-6-9-37-10-7-32/h1-3,8,13,18-19,28H,4-7,9-12H2,(H,29,30,31)
• InChIKey: WFUDDPIVJUSZJV-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 117.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.01
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperazin-1-yl]-2-morpholin-4-ylethanone?

The IUPAC name of 1-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperazin-1-yl]-2-morpholin-4-ylethanone (CID 140736698) is 1-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperazin-1-yl]-2-morpholin-4-ylethanone.

What is the SMILES notation for 1-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperazin-1-yl]-2-morpholin-4-ylethanone?

The canonical SMILES for 1-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperazin-1-yl]-2-morpholin-4-ylethanone is O=C(CN1CCOCC1)N1CCNC(C(F)(F)F)C1c1nc(NCc2ccc(Cl)s2)n(C(=O)c2ccoc2)n1.

What is the InChIKey of 1-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperazin-1-yl]-2-morpholin-4-ylethanone?

The InChIKey is WFUDDPIVJUSZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N7O4S/c24-16-2-1-15(39-16)11-29-22-30-20(31-34(22)21(36)14-3-8-38-13-14)18-19(23(25,26)27)28-4-5-33(18)17(35)12-32-6-9-37-10-7-32/h1-3,8,13,18-19,28H,4-7,9-12H2,(H,29,30,31).

What are the key properties of 1-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperazin-1-yl]-2-morpholin-4-ylethanone?

1-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperazin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 588.01 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(furan-3-carbonyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperazin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 140736698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).