[4-[[3-(1,3-benzothiazol-2-yloxy)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1,1-dioxothian-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
C74H88F6N16O10S3 — CID 158827831
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[4-[[3-(1,3-benzothiazol-2-yloxy)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1,1-dioxothian-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
SMILESC=C(C)Nc1ccn(C(=O)N2CCN(Cc3cc(OC4CCS(=O)(=O)CC4)cc(C(F)(F)F)c3)CC2)n1.C=C(C)Nc1ccn(C(=O)N2CCN(Cc3cc(Oc4nc5ccccc5s4)cc(C(F)(F)F)c3)CC2)n1.C=C(C)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3OC3CCS(=O)(=O)CC3)CC2)n1
InChIInChI=1S/C26H25F3N6O2S.C24H30F3N5O4S.C24H33N5O4S/c1-17(2)30-23-7-8-35(32-23)25(36)34-11-9-33(10-12-34)16-18-13-19(26(27,28)29)15-20(14-18)37-24-31-21-5-3-4-6-22(21)38-24;1-17(2)28-22-3-6-32(29-22)23(33)31-9-7-30(8-10-31)16-18-13-19(24(25,26)27)15-21(14-18)36-20-4-11-37(34,35)12-5-20;1-18(2)25-23-6-9-29(26-23)24(30)28-12-10-27(11-13-28)17-20-5-4-19(3)16-22(20)33-21-7-14-34(31,32)15-8-21/h3-8,13-15H,1,9-12,16H2,2H3,(H,30,32);3,6,13-15,20H,1,4-5,7-12,16H2,2H3,(H,28,29);4-6,9,16,21H,1,7-8,10-15,17H2,2-3H3,(H,25,26)
InChIKeyIWQXURNFIIFGFO-UHFFFAOYSA-N
MW1571.81 g/mol
LogP12.50
Rot. Bonds18
About [4-[[3-(1,3-benzothiazol-2-yloxy)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1,1-dioxothian-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
[4-[[3-(1,3-benzothiazol-2-yloxy)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1,1-dioxothian-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone (PubChem CID 158827831) has the molecular formula C74H88F6N16O10S3 and a molecular weight of 1571.81 g/mol. Its IUPAC name is [4-[[3-(1,3-benzothiazol-2-yloxy)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1,1-dioxothian-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[[3-(1,3-benzothiazol-2-yloxy)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1,1-dioxothian-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone |
|---|---|
| PubChem CID | 158827831 |
| Molecular Formula | C74H88F6N16O10S3 |
| Molecular Weight | 1571.81 g/mol |
| Exact Mass | 1570.59 |
| IUPAC Name | [4-[[3-(1,3-benzothiazol-2-yloxy)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1,1-dioxothian-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone |
| SMILES | C=C(C)Nc1ccn(C(=O)N2CCN(Cc3cc(OC4CCS(=O)(=O)CC4)cc(C(F)(F)F)c3)CC2)n1.C=C(C)Nc1ccn(C(=O)N2CCN(Cc3cc(Oc4nc5ccccc5s4)cc(C(F)(F)F)c3)CC2)n1.C=C(C)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3OC3CCS(=O)(=O)CC3)CC2)n1 |
| InChI | InChI=1S/C26H25F3N6O2S.C24H30F3N5O4S.C24H33N5O4S/c1-17(2)30-23-7-8-35(32-23)25(36)34-11-9-33(10-12-34)16-18-13-19(26(27,28)29)15-20(14-18)37-24-31-21-5-3-4-6-22(21)38-24;1-17(2)28-22-3-6-32(29-22)23(33)31-9-7-30(8-10-31)16-18-13-19(24(25,26)27)15-21(14-18)36-20-4-11-37(34,35)12-5-20;1-18(2)25-23-6-9-29(26-23)24(30)28-12-10-27(11-13-28)17-20-5-4-19(3)16-22(20)33-21-7-14-34(31,32)15-8-21/h3-8,13-15H,1,9-12,16H2,2H3,(H,30,32);3,6,13-15,20H,1,4-5,7-12,16H2,2H3,(H,28,29);4-6,9,16,21H,1,7-8,10-15,17H2,2-3H3,(H,25,26) |
| InChIKey | IWQXURNFIIFGFO-UHFFFAOYSA-N |
| XLogP | 12.50 |
| TPSA | 269.06 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 109 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1571.81 |
| LogP ≤ 5 | 12.50 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 24 |
Frequently Asked Questions
What is the IUPAC name of [4-[[3-(1,3-benzothiazol-2-yloxy)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1,1-dioxothian-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?
The IUPAC name of [4-[[3-(1,3-benzothiazol-2-yloxy)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1,1-dioxothian-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone (CID 158827831) is [4-[[3-(1,3-benzothiazol-2-yloxy)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1,1-dioxothian-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone.
What is the SMILES notation for [4-[[3-(1,3-benzothiazol-2-yloxy)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1,1-dioxothian-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?
The canonical SMILES for [4-[[3-(1,3-benzothiazol-2-yloxy)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1,1-dioxothian-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone is C=C(C)Nc1ccn(C(=O)N2CCN(Cc3cc(OC4CCS(=O)(=O)CC4)cc(C(F)(F)F)c3)CC2)n1.C=C(C)Nc1ccn(C(=O)N2CCN(Cc3cc(Oc4nc5ccccc5s4)cc(C(F)(F)F)c3)CC2)n1.C=C(C)Nc1ccn(C(=O)N2CCN(Cc3ccc(C)cc3OC3CCS(=O)(=O)CC3)CC2)n1.
What is the InChIKey of [4-[[3-(1,3-benzothiazol-2-yloxy)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1,1-dioxothian-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?
The InChIKey is IWQXURNFIIFGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2S.C24H30F3N5O4S.C24H33N5O4S/c1-17(2)30-23-7-8-35(32-23)25(36)34-11-9-33(10-12-34)16-18-13-19(26(27,28)29)15-20(14-18)37-24-31-21-5-3-4-6-22(21)38-24;1-17(2)28-22-3-6-32(29-22)23(33)31-9-7-30(8-10-31)16-18-13-19(24(25,26)27)15-21(14-18)36-20-4-11-37(34,35)12-5-20;1-18(2)25-23-6-9-29(26-23)24(30)28-12-10-27(11-13-28)17-20-5-4-19(3)16-22(20)33-21-7-14-34(31,32)15-8-21/h3-8,13-15H,1,9-12,16H2,2H3,(H,30,32);3,6,13-15,20H,1,4-5,7-12,16H2,2H3,(H,28,29);4-6,9,16,21H,1,7-8,10-15,17H2,2-3H3,(H,25,26).
What are the key properties of [4-[[3-(1,3-benzothiazol-2-yloxy)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1,1-dioxothian-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?
[4-[[3-(1,3-benzothiazol-2-yloxy)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1,1-dioxothian-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone has a molecular weight of 1571.81 g/mol, XLogP of 12.50, 18 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(1,3-benzothiazol-2-yloxy)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[2-(1,1-dioxothian-4-yl)oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone;[4-[[3-(1,1-dioxothian-4-yl)oxy-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone is sourced from PubChem (CID 158827831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158827831 — identifiers, structure, computed properties (public domain)
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