5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(4-isocyanopiperidin-1-yl)-1,3-thiazol-4-ol

C26H19F6N5OS — CID 137093463

IUPAC5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(4-isocyanopiperidin-1-yl)-1,3-thiazol-4-ol
SMILES[C-]#[N+]C1CCN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CC1
InChIInChI=1S/C26H19F6N5OS/c1-33-18-6-8-37(9-7-18)24-35-23(38)22(39-24)19(14-3-5-21-16(10-14)13-34-36-21)11-15-2-4-17(25(27,28)29)12-20(15)26(30,31)32/h2-5,10,12-13,18,38H,6-9,11H2
InChIKeyDEVJBOZOSMODPD-UHFFFAOYSA-N
MW563.53 g/mol
LogP5.18
Rot. Bonds4

About 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(4-isocyanopiperidin-1-yl)-1,3-thiazol-4-ol

5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(4-isocyanopiperidin-1-yl)-1,3-thiazol-4-ol (PubChem CID 137093463) has the molecular formula C26H19F6N5OS and a molecular weight of 563.53 g/mol. Its IUPAC name is 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(4-isocyanopiperidin-1-yl)-1,3-thiazol-4-ol.

Molecular Properties

Compound Name5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(4-isocyanopiperidin-1-yl)-1,3-thiazol-4-ol
PubChem CID137093463
Molecular FormulaC26H19F6N5OS
Molecular Weight563.53 g/mol
Exact Mass563.12
IUPAC Name5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(4-isocyanopiperidin-1-yl)-1,3-thiazol-4-ol
SMILES[C-]#[N+]C1CCN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CC1
InChIInChI=1S/C26H19F6N5OS/c1-33-18-6-8-37(9-7-18)24-35-23(38)22(39-24)19(14-3-5-21-16(10-14)13-34-36-21)11-15-2-4-17(25(27,28)29)12-20(15)26(30,31)32/h2-5,10,12-13,18,38H,6-9,11H2
InChIKeyDEVJBOZOSMODPD-UHFFFAOYSA-N
XLogP5.18
TPSA65.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-piperazin-1-yl-1,3-thiazol-4-ol
CID 137137687
N-[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidin-4-yl]methanesulfonamide
CID 137095159
2-(3-aminoazetidin-1-yl)-5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-1,3-thiazol-4-ol
CID 137118022
(3S)-1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
CID 137078395
5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-ol
CID 137103621
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1,3-thiazol-4-ol
CID 137083719
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-ol
CID 137094665
methyl 3-[[1-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate
CID 137035478
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol
CID 137159426
(2S)-1-[5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
CID 137082093
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-[4-(2-fluoroethyl)-1,4-diazepan-1-yl]-1,3-thiazol-4-ol
CID 137156348
5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-methylsulfanyl-1,3-thiazol-4-ol
CID 137150234

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(4-isocyanopiperidin-1-yl)-1,3-thiazol-4-ol?
The IUPAC name of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(4-isocyanopiperidin-1-yl)-1,3-thiazol-4-ol (CID 137093463) is 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(4-isocyanopiperidin-1-yl)-1,3-thiazol-4-ol.
What is the SMILES notation for 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(4-isocyanopiperidin-1-yl)-1,3-thiazol-4-ol?
The canonical SMILES for 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(4-isocyanopiperidin-1-yl)-1,3-thiazol-4-ol is [C-]#[N+]C1CCN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CC1.
What is the InChIKey of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(4-isocyanopiperidin-1-yl)-1,3-thiazol-4-ol?
The InChIKey is DEVJBOZOSMODPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6N5OS/c1-33-18-6-8-37(9-7-18)24-35-23(38)22(39-24)19(14-3-5-21-16(10-14)13-34-36-21)11-15-2-4-17(25(27,28)29)12-20(15)26(30,31)32/h2-5,10,12-13,18,38H,6-9,11H2.
What are the key properties of 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(4-isocyanopiperidin-1-yl)-1,3-thiazol-4-ol?
5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(4-isocyanopiperidin-1-yl)-1,3-thiazol-4-ol has a molecular weight of 563.53 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-2-(4-isocyanopiperidin-1-yl)-1,3-thiazol-4-ol is sourced from PubChem (CID 137093463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).