4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide
C89H70Cl5F18N25O7S5 — CID 158812727
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide
SMILESO=C(Nc1nc2cc(C(F)(F)F)ccc2s1)N1CCC(F)(c2nccnc2Cl)CC1.O=C(Nc1nc2cc(F)ccc2s1)N1CCC(F)(c2nccnc2Cl)CC1.O=C(Nc1nc2cc(OC(F)(F)F)ccc2s1)N1CCC(F)(c2nccnc2Cl)CC1.O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)N1CCC(F)(c2nccnc2Cl)CC1.O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)N1CCC(F)(c2nccnc2Cl)CC1
InChIInChI=1S/2C18H14ClF4N5O2S.2C18H14ClF4N5OS.C17H14ClF2N5OS/c19-14-13(24-5-6-25-14)17(20)3-7-28(8-4-17)16(29)27-15-26-11-9-10(30-18(21,22)23)1-2-12(11)31-15;19-14-13(24-5-6-25-14)17(20)3-7-28(8-4-17)16(29)27-15-26-11-2-1-10(9-12(11)31-15)30-18(21,22)23;19-14-13(24-5-6-25-14)17(20)3-7-28(8-4-17)16(29)27-15-26-11-9-10(18(21,22)23)1-2-12(11)30-15;19-14-13(24-5-6-25-14)17(20)3-7-28(8-4-17)16(29)27-15-26-11-2-1-10(18(21,22)23)9-12(11)30-15;18-14-13(21-5-6-22-14)17(20)3-7-25(8-4-17)16(26)24-15-23-11-9-10(19)1-2-12(11)27-15/h2*1-2,5-6,9H,3-4,7-8H2,(H,26,27,29);2*1-2,5-6,9H,3-4,7-8H2,(H,26,27,29);1-2,5-6,9H,3-4,7-8H2,(H,23,24,26)
InChIKeyIUWROYVOFGVPPH-UHFFFAOYSA-N
MW2281.27 g/mol
LogP25.14
Rot. Bonds12
About 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide
4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide (PubChem CID 158812727) has the molecular formula C89H70Cl5F18N25O7S5 and a molecular weight of 2281.27 g/mol. Its IUPAC name is 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide.
Molecular Properties
| Compound Name | 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide |
|---|---|
| PubChem CID | 158812727 |
| Molecular Formula | C89H70Cl5F18N25O7S5 |
| Molecular Weight | 2281.27 g/mol |
| Exact Mass | 2277.26 |
| IUPAC Name | 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide |
| SMILES | O=C(Nc1nc2cc(C(F)(F)F)ccc2s1)N1CCC(F)(c2nccnc2Cl)CC1.O=C(Nc1nc2cc(F)ccc2s1)N1CCC(F)(c2nccnc2Cl)CC1.O=C(Nc1nc2cc(OC(F)(F)F)ccc2s1)N1CCC(F)(c2nccnc2Cl)CC1.O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)N1CCC(F)(c2nccnc2Cl)CC1.O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)N1CCC(F)(c2nccnc2Cl)CC1 |
| InChI | InChI=1S/2C18H14ClF4N5O2S.2C18H14ClF4N5OS.C17H14ClF2N5OS/c19-14-13(24-5-6-25-14)17(20)3-7-28(8-4-17)16(29)27-15-26-11-9-10(30-18(21,22)23)1-2-12(11)31-15;19-14-13(24-5-6-25-14)17(20)3-7-28(8-4-17)16(29)27-15-26-11-2-1-10(9-12(11)31-15)30-18(21,22)23;19-14-13(24-5-6-25-14)17(20)3-7-28(8-4-17)16(29)27-15-26-11-9-10(18(21,22)23)1-2-12(11)30-15;19-14-13(24-5-6-25-14)17(20)3-7-28(8-4-17)16(29)27-15-26-11-2-1-10(18(21,22)23)9-12(11)30-15;18-14-13(21-5-6-22-14)17(20)3-7-25(8-4-17)16(26)24-15-23-11-9-10(19)1-2-12(11)27-15/h2*1-2,5-6,9H,3-4,7-8H2,(H,26,27,29);2*1-2,5-6,9H,3-4,7-8H2,(H,26,27,29);1-2,5-6,9H,3-4,7-8H2,(H,23,24,26) |
| InChIKey | IUWROYVOFGVPPH-UHFFFAOYSA-N |
| XLogP | 25.14 |
| TPSA | 373.51 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 149 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2281.27 |
| LogP ≤ 5 | 25.14 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 27 |
Frequently Asked Questions
What is the IUPAC name of 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide?
The IUPAC name of 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide (CID 158812727) is 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide is O=C(Nc1nc2cc(C(F)(F)F)ccc2s1)N1CCC(F)(c2nccnc2Cl)CC1.O=C(Nc1nc2cc(F)ccc2s1)N1CCC(F)(c2nccnc2Cl)CC1.O=C(Nc1nc2cc(OC(F)(F)F)ccc2s1)N1CCC(F)(c2nccnc2Cl)CC1.O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)N1CCC(F)(c2nccnc2Cl)CC1.O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)N1CCC(F)(c2nccnc2Cl)CC1.
What is the InChIKey of 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide?
The InChIKey is IUWROYVOFGVPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14ClF4N5O2S.2C18H14ClF4N5OS.C17H14ClF2N5OS/c19-14-13(24-5-6-25-14)17(20)3-7-28(8-4-17)16(29)27-15-26-11-9-10(30-18(21,22)23)1-2-12(11)31-15;19-14-13(24-5-6-25-14)17(20)3-7-28(8-4-17)16(29)27-15-26-11-2-1-10(9-12(11)31-15)30-18(21,22)23;19-14-13(24-5-6-25-14)17(20)3-7-28(8-4-17)16(29)27-15-26-11-9-10(18(21,22)23)1-2-12(11)30-15;19-14-13(24-5-6-25-14)17(20)3-7-28(8-4-17)16(29)27-15-26-11-2-1-10(18(21,22)23)9-12(11)30-15;18-14-13(21-5-6-22-14)17(20)3-7-25(8-4-17)16(26)24-15-23-11-9-10(19)1-2-12(11)27-15/h2*1-2,5-6,9H,3-4,7-8H2,(H,26,27,29);2*1-2,5-6,9H,3-4,7-8H2,(H,26,27,29);1-2,5-6,9H,3-4,7-8H2,(H,23,24,26).
What are the key properties of 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide?
4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide has a molecular weight of 2281.27 g/mol, XLogP of 25.14, 12 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropyrazin-2-yl)-4-fluoro-N-(5-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide;4-(3-chloropyrazin-2-yl)-4-fluoro-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 158812727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158812727 — identifiers, structure, computed properties (public domain)
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