2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C21H16F3N3O2S2 — CID 167489784

IUPAC2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1csc2ccccc12
InChIInChI=1S/C21H16F3N3O2S2/c1-10(2)16-17(14-9-30-15-6-4-3-5-12(14)15)31-20(26-16)27-18-13(19(28)29)7-11(8-25-18)21(22,23)24/h3-10H,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyMRISMJIHJLQRSF-UHFFFAOYSA-N
MW463.51 g/mol
LogP7.00
Rot. Bonds5

About 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 167489784) has the molecular formula C21H16F3N3O2S2 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID167489784
Molecular FormulaC21H16F3N3O2S2
Molecular Weight463.51 g/mol
Exact Mass463.06
IUPAC Name2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)c1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1csc2ccccc12
InChIInChI=1S/C21H16F3N3O2S2/c1-10(2)16-17(14-9-30-15-6-4-3-5-12(14)15)31-20(26-16)27-18-13(19(28)29)7-11(8-25-18)21(22,23)24/h3-10H,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyMRISMJIHJLQRSF-UHFFFAOYSA-N
XLogP7.00
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(1,3-Benzothiazol-2-yl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849058
2-[[5-(2-Methylpropyl)-4-naphthalen-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849239
2-[[4-[4-Chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 156850129
5-Bromo-6-isocyanato-3-methyl-1-[(4-methylphenyl)sulfonyl]-1h-indazole
CID 134147900
2-[[4-(3,4-Dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 156849120
2-[2-[[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 43811692
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1,3-thiazol-2-ylamino)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25126164
6-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid
CID 58643189
6-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid
CID 58644666
6-[4-[[[(1R)-1-(1-benzothiophen-3-yl)ethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 59178516
6-[3-[5-[[4-(3,4-Difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid
CID 72379739
6-[3-[5-[[4-[3,5-Bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pyridine-3-carboxylic acid
CID 72381162

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 167489784) is 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)c1nc(Nc2ncc(C(F)(F)F)cc2C(=O)O)sc1-c1csc2ccccc12.
What is the InChIKey of 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is MRISMJIHJLQRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2S2/c1-10(2)16-17(14-9-30-15-6-4-3-5-12(14)15)31-20(26-16)27-18-13(19(28)29)7-11(8-25-18)21(22,23)24/h3-10H,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 463.51 g/mol, XLogP of 7.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 167489784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).