4-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

C18H21F3N2O4S2 — CID 167757595

IUPAC4-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(CC2CCN(Cc3cccs3)CC2)sc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N2O2S2.C2HF3O2/c1-11-15(16(19)20)22-14(17-11)9-12-4-6-18(7-5-12)10-13-3-2-8-21-13;3-2(4,5)1(6)7/h2-3,8,12H,4-7,9-10H2,1H3,(H,19,20);(H,6,7)
InChIKeyMEYMFDZIXADFBW-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.30
Rot. Bonds5

About 4-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid

4-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167757595) has the molecular formula C18H21F3N2O4S2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167757595
Molecular FormulaC18H21F3N2O4S2
Molecular Weight450.50 g/mol
Exact Mass450.09
IUPAC Name4-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(CC2CCN(Cc3cccs3)CC2)sc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N2O2S2.C2HF3O2/c1-11-15(16(19)20)22-14(17-11)9-12-4-6-18(7-5-12)10-13-3-2-8-21-13;3-2(4,5)1(6)7/h2-3,8,12H,4-7,9-10H2,1H3,(H,19,20);(H,6,7)
InChIKeyMEYMFDZIXADFBW-UHFFFAOYSA-N
XLogP4.30
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167757595) is 4-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1nc(CC2CCN(Cc3cccs3)CC2)sc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MEYMFDZIXADFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2.C2HF3O2/c1-11-15(16(19)20)22-14(17-11)9-12-4-6-18(7-5-12)10-13-3-2-8-21-13;3-2(4,5)1(6)7/h2-3,8,12H,4-7,9-10H2,1H3,(H,19,20);(H,6,7).
What are the key properties of 4-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid?
4-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 450.50 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167757595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).