5-methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid

C16H17F3N2O2S2 — CID 167842789

IUPAC5-methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CCCC(c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C16H17F3N2O2S2/c1-9-11(5-12(25-9)15(22)23)7-21-4-2-3-10(6-21)14-20-13(8-24-14)16(17,18)19/h5,8,10H,2-4,6-7H2,1H3,(H,22,23)
InChIKeyNBVRZOYDYMCGDA-UHFFFAOYSA-N
MW390.45 g/mol
LogP4.61
Rot. Bonds4

About 5-methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid

5-methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 167842789) has the molecular formula C16H17F3N2O2S2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 5-methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID167842789
Molecular FormulaC16H17F3N2O2S2
Molecular Weight390.45 g/mol
Exact Mass390.07
IUPAC Name5-methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CCCC(c2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C16H17F3N2O2S2/c1-9-11(5-12(25-9)15(22)23)7-21-4-2-3-10(6-21)14-20-13(8-24-14)16(17,18)19/h5,8,10H,2-4,6-7H2,1H3,(H,22,23)
InChIKeyNBVRZOYDYMCGDA-UHFFFAOYSA-N
XLogP4.61
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-(2-Methyl-1,3-thiazol-4-yl)thiophene-3-carboxylic acid
CID 45792023
4-[[(2-Ethyl-1,3-thiazol-4-yl)methyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 137972327
5-[[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)piperidin-1-yl]methyl]thiophene-3-carboxylic acid
CID 138021361
5-methyl-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 164634219
5-[[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 164639446
3-fluoro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 164642848
3-(Difluoromethyl)-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 66697595
(R)-3-(difluoromethyl)-5-(2-(4-methylthiazol-2-yl)pyrrolidine-1-carbonyl)benzoic acid
CID 67361447
3-(fluoromethyl)-5-[3-fluoro-5-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrrol-1-ium-1-carbonyl]benzoic acid
CID 123897874
5-[2-(2,2,2-Trifluoroethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 63355599
5-[2-(3,5-Difluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 63355688
5-[2-(2,6-Difluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 63355732

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid (CID 167842789) is 5-methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN1CCCC(c2nc(C(F)(F)F)cs2)C1.
What is the InChIKey of 5-methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is NBVRZOYDYMCGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2S2/c1-9-11(5-12(25-9)15(22)23)7-21-4-2-3-10(6-21)14-20-13(8-24-14)16(17,18)19/h5,8,10H,2-4,6-7H2,1H3,(H,22,23).
What are the key properties of 5-methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
5-methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 390.45 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167842789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).