2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C31H27F4N7OS2 — CID 162643868

IUPAC2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIInChI=1S/C31H27F4N7OS2/c1-2-42-16-24(23-13-19(5-8-25(23)42)29-37-21(17-44-29)15-41-11-9-22(43)10-12-41)28(31(33,34)35)39-40-30-38-27(26(14-36)45-30)18-3-6-20(32)7-4-18/h3-8,13,16-17,22,43H,2,9-12,15H2,1H3,(H,38,40)/b39-28-
InChIKeyYLNYIDXMTFIXJL-WGSLGHPRSA-N
MW653.73 g/mol
LogP7.25
Rot. Bonds8

About 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 162643868) has the molecular formula C31H27F4N7OS2 and a molecular weight of 653.73 g/mol. Its IUPAC name is 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID162643868
Molecular FormulaC31H27F4N7OS2
Molecular Weight653.73 g/mol
Exact Mass653.17
IUPAC Name2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21
InChIInChI=1S/C31H27F4N7OS2/c1-2-42-16-24(23-13-19(5-8-25(23)42)29-37-21(17-44-29)15-41-11-9-22(43)10-12-41)28(31(33,34)35)39-40-30-38-27(26(14-36)45-30)18-3-6-20(32)7-4-18/h3-8,13,16-17,22,43H,2,9-12,15H2,1H3,(H,38,40)/b39-28-
InChIKeyYLNYIDXMTFIXJL-WGSLGHPRSA-N
XLogP7.25
TPSA102.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.73
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 162643868) is 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21.
What is the InChIKey of 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is YLNYIDXMTFIXJL-WGSLGHPRSA-N. The full InChI is InChI=1S/C31H27F4N7OS2/c1-2-42-16-24(23-13-19(5-8-25(23)42)29-37-21(17-44-29)15-41-11-9-22(43)10-12-41)28(31(33,34)35)39-40-30-38-27(26(14-36)45-30)18-3-6-20(32)7-4-18/h3-8,13,16-17,22,43H,2,9-12,15H2,1H3,(H,38,40)/b39-28-.
What are the key properties of 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 653.73 g/mol, XLogP of 7.25, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-hydroxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 162643868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).