prop-2-enyl 4-[2-[2-(5-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

C23H28F3N5O4S — CID 59108511

IUPACprop-2-enyl 4-[2-[2-(5-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCN(C(C)(C)c2csc(-c3cncc(OC)c3)n2)CC1C(=O)NCC(F)(F)F
InChIInChI=1S/C23H28F3N5O4S/c1-5-8-35-21(33)31-7-6-30(12-17(31)19(32)28-14-23(24,25)26)22(2,3)18-13-36-20(29-18)15-9-16(34-4)11-27-10-15/h5,9-11,13,17H,1,6-8,12,14H2,2-4H3,(H,28,32)
InChIKeyTZIRNJQJTZNIJY-UHFFFAOYSA-N
MW527.57 g/mol
LogP3.44
Rot. Bonds8

About prop-2-enyl 4-[2-[2-(5-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

prop-2-enyl 4-[2-[2-(5-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 59108511) has the molecular formula C23H28F3N5O4S and a molecular weight of 527.57 g/mol. Its IUPAC name is prop-2-enyl 4-[2-[2-(5-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-[2-[2-(5-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
PubChem CID59108511
Molecular FormulaC23H28F3N5O4S
Molecular Weight527.57 g/mol
Exact Mass527.18
IUPAC Nameprop-2-enyl 4-[2-[2-(5-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCN(C(C)(C)c2csc(-c3cncc(OC)c3)n2)CC1C(=O)NCC(F)(F)F
InChIInChI=1S/C23H28F3N5O4S/c1-5-8-35-21(33)31-7-6-30(12-17(31)19(32)28-14-23(24,25)26)22(2,3)18-13-36-20(29-18)15-9-16(34-4)11-27-10-15/h5,9-11,13,17H,1,6-8,12,14H2,2-4H3,(H,28,32)
InChIKeyTZIRNJQJTZNIJY-UHFFFAOYSA-N
XLogP3.44
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(difluoromethoxy)phenyl]-2-(pyridin-3-yl)-1,3-thiazole-4-carboxamide
CID 44449617
pyridin-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate
CID 149661095
US9617282, Example 126
CID 86299073
US9617282, Example 141
CID 126759669
2-[(2-fluorophenoxy)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 24712819
2-[(4-Fluorophenoxy)methyl]-N-[(pyridin-3-YL)methyl]-1,3-thiazole-4-carboxamide
CID 24712832
N-(2-pyridin-2-ylethyl)-2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxamide
CID 46003397
1,5-anhydro-2,4-dideoxy-3-O-(6-methylpyridin-3-yl)-4-[(1,3-thiazol-4-ylcarbonyl)amino]-D-erythro-pentitol
CID 91787934
2-[(dimethylamino)methyl]-N-[(3S,4S)-4-pyridin-2-yloxyoxan-3-yl]-1,3-thiazole-4-carboxamide
CID 164636450
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(1R)-1-(5-methoxy-2-pyridinyl)ethyl]acetamide
CID 24764549
N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 49846875
4-[2-[2-(5-methoxypyridin-3-yl)-1,3-thiazol-4-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59108537

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[2-[2-(5-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of prop-2-enyl 4-[2-[2-(5-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (CID 59108511) is prop-2-enyl 4-[2-[2-(5-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 4-[2-[2-(5-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for prop-2-enyl 4-[2-[2-(5-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is C=CCOC(=O)N1CCN(C(C)(C)c2csc(-c3cncc(OC)c3)n2)CC1C(=O)NCC(F)(F)F.
What is the InChIKey of prop-2-enyl 4-[2-[2-(5-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is TZIRNJQJTZNIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O4S/c1-5-8-35-21(33)31-7-6-30(12-17(31)19(32)28-14-23(24,25)26)22(2,3)18-13-36-20(29-18)15-9-16(34-4)11-27-10-15/h5,9-11,13,17H,1,6-8,12,14H2,2-4H3,(H,28,32).
What are the key properties of prop-2-enyl 4-[2-[2-(5-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
prop-2-enyl 4-[2-[2-(5-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 527.57 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[2-[2-(5-methoxy-3-pyridinyl)-1,3-thiazol-4-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 59108511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).