4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)

C37H38Cl3F6N9O9S2 — CID 173122186

About 4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)

4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 173122186) has the molecular formula C37H38Cl3F6N9O9S2 and a molecular weight of 1037.25 g/mol. Its IUPAC name is 4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 173122186
• Molecular Formula: C37H38Cl3F6N9O9S2
• Molecular Weight: 1037.25 g/mol
• Exact Mass: 1035.12
• IUPAC Name: 4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCc1cnc(-c2cnc(N3CCN(C(=O)NS(=O)(=O)c4ccc(Cl)s4)CC3)c(Cl)c2)o1.CCc1cnc(-c2cnc(N3CCNCC3)c(Cl)c2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H19Cl2N5O4S2.C14H17ClN4O.2C2HF3O2/c1-2-13-11-23-18(30-13)12-9-14(20)17(22-10-12)25-5-7-26(8-6-25)19(27)24-32(28,29)16-4-3-15(21)31-16;1-2-11-9-18-14(20-11)10-7-12(15)13(17-8-10)19-5-3-16-4-6-19;2*3-2(4,5)1(6)7/h3-4,9-11H,2,5-8H2,1H3,(H,24,27);7-9,16H,2-6H2,1H3;2*(H,6,7)
• InChIKey: XSOMEHRMDIXXLT-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 237.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.25
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) (CID 173122186) is 4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) is CCc1cnc(-c2cnc(N3CCN(C(=O)NS(=O)(=O)c4ccc(Cl)s4)CC3)c(Cl)c2)o1.CCc1cnc(-c2cnc(N3CCNCC3)c(Cl)c2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XSOMEHRMDIXXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O4S2.C14H17ClN4O.2C2HF3O2/c1-2-13-11-23-18(30-13)12-9-14(20)17(22-10-12)25-5-7-26(8-6-25)19(27)24-32(28,29)16-4-3-15(21)31-16;1-2-11-9-18-14(20-11)10-7-12(15)13(17-8-10)19-5-3-16-4-6-19;2*3-2(4,5)1(6)7/h3-4,9-11H,2,5-8H2,1H3,(H,24,27);7-9,16H,2-6H2,1H3;2*(H,6,7).

What are the key properties of 4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)?

4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1037.25 g/mol, XLogP of 7.52, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-2-pyridinyl]-N-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carboxamide;2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-ethyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173122186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).