methyl 2-[[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclohexanecarbothioyl]amino]acetate

C27H26F3N3O3S2 — CID 59208831

IUPACmethyl 2-[[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclohexanecarbothioyl]amino]acetate
SMILESCOC(=O)CNC(=S)C1CCC(c2nc(C(=O)Nc3ccccc3-c3cccc(C(F)(F)F)c3)cs2)CC1
InChIInChI=1S/C27H26F3N3O3S2/c1-36-23(34)14-31-25(37)16-9-11-17(12-10-16)26-33-22(15-38-26)24(35)32-21-8-3-2-7-20(21)18-5-4-6-19(13-18)27(28,29)30/h2-8,13,15-17H,9-12,14H2,1H3,(H,31,37)(H,32,35)
InChIKeyJWUNIMBRIWWBEO-UHFFFAOYSA-N
MW561.65 g/mol
LogP6.45
Rot. Bonds7

About methyl 2-[[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclohexanecarbothioyl]amino]acetate

methyl 2-[[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclohexanecarbothioyl]amino]acetate (PubChem CID 59208831) has the molecular formula C27H26F3N3O3S2 and a molecular weight of 561.65 g/mol. Its IUPAC name is methyl 2-[[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclohexanecarbothioyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclohexanecarbothioyl]amino]acetate
PubChem CID59208831
Molecular FormulaC27H26F3N3O3S2
Molecular Weight561.65 g/mol
Exact Mass561.14
IUPAC Namemethyl 2-[[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclohexanecarbothioyl]amino]acetate
SMILESCOC(=O)CNC(=S)C1CCC(c2nc(C(=O)Nc3ccccc3-c3cccc(C(F)(F)F)c3)cs2)CC1
InChIInChI=1S/C27H26F3N3O3S2/c1-36-23(34)14-31-25(37)16-9-11-17(12-10-16)26-33-22(15-38-26)24(35)32-21-8-3-2-7-20(21)18-5-4-6-19(13-18)27(28,29)30/h2-8,13,15-17H,9-12,14H2,1H3,(H,31,37)(H,32,35)
InChIKeyJWUNIMBRIWWBEO-UHFFFAOYSA-N
XLogP6.45
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-sulfanylidene-4-[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]butanoate
CID 59208834
2-[1-(butylcarbamoyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 70908059
methyl 4-[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
CID 142982963
butyl 4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59209500
2-[1-(5-hydroxypentyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59210108
methyl 2-[[4-[4-[[2-(4-methylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]acetate
CID 142982607
2-[1-(2-hydroxyhexanoyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59209391
2-[1-[(Z)-3-pyridin-4-ylprop-2-enyl]piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59208792
ethyl 2-[[4-[4-[[2-[3-(1,1-difluoroethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioyl]amino]propanoate
CID 142982709
N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-methylsulfanylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142983158
N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-(3-phenylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142982576
N-[2-[3-(1,1-difluoroethyl)phenyl]phenyl]-2-[1-[3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 142982584

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclohexanecarbothioyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclohexanecarbothioyl]amino]acetate (CID 59208831) is methyl 2-[[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclohexanecarbothioyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclohexanecarbothioyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclohexanecarbothioyl]amino]acetate is COC(=O)CNC(=S)C1CCC(c2nc(C(=O)Nc3ccccc3-c3cccc(C(F)(F)F)c3)cs2)CC1.
What is the InChIKey of methyl 2-[[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclohexanecarbothioyl]amino]acetate?
The InChIKey is JWUNIMBRIWWBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3S2/c1-36-23(34)14-31-25(37)16-9-11-17(12-10-16)26-33-22(15-38-26)24(35)32-21-8-3-2-7-20(21)18-5-4-6-19(13-18)27(28,29)30/h2-8,13,15-17H,9-12,14H2,1H3,(H,31,37)(H,32,35).
What are the key properties of methyl 2-[[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclohexanecarbothioyl]amino]acetate?
methyl 2-[[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclohexanecarbothioyl]amino]acetate has a molecular weight of 561.65 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-[[2-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]-1,3-thiazol-2-yl]cyclohexanecarbothioyl]amino]acetate is sourced from PubChem (CID 59208831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).