1-[4-[2-[[5-[4-isocyano-3-(trifluoromethyl)phenyl]sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone

C29H24F3N5O2S2 — CID 59291703

IUPAC1-[4-[2-[[5-[4-isocyano-3-(trifluoromethyl)phenyl]sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
SMILES[C-]#[N+]c1ccc(Sc2cnc(Nc3nc(C4CCN(C(C)=O)CC4)cs3)c(Oc3ccccc3)c2)cc1C(F)(F)F
InChIInChI=1S/C29H24F3N5O2S2/c1-18(38)37-12-10-19(11-13-37)25-17-40-28(35-25)36-27-26(39-20-6-4-3-5-7-20)15-22(16-34-27)41-21-8-9-24(33-2)23(14-21)29(30,31)32/h3-9,14-17,19H,10-13H2,1H3,(H,34,35,36)
InChIKeyGFHPVKAIJLBEOS-UHFFFAOYSA-N
MW595.67 g/mol
LogP8.52
Rot. Bonds7

About 1-[4-[2-[[5-[4-isocyano-3-(trifluoromethyl)phenyl]sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone

1-[4-[2-[[5-[4-isocyano-3-(trifluoromethyl)phenyl]sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone (PubChem CID 59291703) has the molecular formula C29H24F3N5O2S2 and a molecular weight of 595.67 g/mol. Its IUPAC name is 1-[4-[2-[[5-[4-isocyano-3-(trifluoromethyl)phenyl]sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[[5-[4-isocyano-3-(trifluoromethyl)phenyl]sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
PubChem CID59291703
Molecular FormulaC29H24F3N5O2S2
Molecular Weight595.67 g/mol
Exact Mass595.13
IUPAC Name1-[4-[2-[[5-[4-isocyano-3-(trifluoromethyl)phenyl]sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
SMILES[C-]#[N+]c1ccc(Sc2cnc(Nc3nc(C4CCN(C(C)=O)CC4)cs3)c(Oc3ccccc3)c2)cc1C(F)(F)F
InChIInChI=1S/C29H24F3N5O2S2/c1-18(38)37-12-10-19(11-13-37)25-17-40-28(35-25)36-27-26(39-20-6-4-3-5-7-20)15-22(16-34-27)41-21-8-9-24(33-2)23(14-21)29(30,31)32/h3-9,14-17,19H,10-13H2,1H3,(H,34,35,36)
InChIKeyGFHPVKAIJLBEOS-UHFFFAOYSA-N
XLogP8.52
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[[5-[4-isocyano-3-(trifluoromethyl)phenyl]sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[2-[[5-(3-methylimidazo[4,5-b]pyridin-7-yl)sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 59291790
4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidine-1-carboxylic acid
CID 87228824
4-cyclopropyl-N-(3-phenoxy-5-pyridin-4-ylsulfanyl-2-pyridinyl)-1,3-thiazol-2-amine;dihydrochloride
CID 87228822
1-[3-methyl-4-[2-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone;dihydrochloride
CID 87228674
1-[4-[2-[[3-(4-fluorophenoxy)-5-[(3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)sulfanyl]-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 59291761
propan-2-yl 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-carboxylate;hydrochloride
CID 87228927
N-[2-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 87228865
4-[[6-[[4-[[1-(1-cyclopropylideneethyl)piperidin-4-yl]methyl]-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile
CID 163624270
N-[3-(2-bromo-4-fluorophenoxy)-5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]-4-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-2-amine
CID 87418265
1-[4-[2-[(3-methyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 95828285
tert-butyl 4-[4-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]pyrimidin-2-yl]piperidine-1-carboxylate
CID 67490049
4-methyl-N-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-phenoxy-2-pyridinyl]-1,3-thiazol-2-amine
CID 24765373

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[5-[4-isocyano-3-(trifluoromethyl)phenyl]sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[[5-[4-isocyano-3-(trifluoromethyl)phenyl]sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone (CID 59291703) is 1-[4-[2-[[5-[4-isocyano-3-(trifluoromethyl)phenyl]sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[[5-[4-isocyano-3-(trifluoromethyl)phenyl]sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[[5-[4-isocyano-3-(trifluoromethyl)phenyl]sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone is [C-]#[N+]c1ccc(Sc2cnc(Nc3nc(C4CCN(C(C)=O)CC4)cs3)c(Oc3ccccc3)c2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[2-[[5-[4-isocyano-3-(trifluoromethyl)phenyl]sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
The InChIKey is GFHPVKAIJLBEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O2S2/c1-18(38)37-12-10-19(11-13-37)25-17-40-28(35-25)36-27-26(39-20-6-4-3-5-7-20)15-22(16-34-27)41-21-8-9-24(33-2)23(14-21)29(30,31)32/h3-9,14-17,19H,10-13H2,1H3,(H,34,35,36).
What are the key properties of 1-[4-[2-[[5-[4-isocyano-3-(trifluoromethyl)phenyl]sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?
1-[4-[2-[[5-[4-isocyano-3-(trifluoromethyl)phenyl]sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone has a molecular weight of 595.67 g/mol, XLogP of 8.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[5-[4-isocyano-3-(trifluoromethyl)phenyl]sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59291703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).