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

C16H20N2O2S2 — CID 136550373

IUPAC3-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1nc(C2CCCN(Cc3ccsc3C(=O)O)C2)sc1C
InChIInChI=1S/C16H20N2O2S2/c1-10-11(2)22-15(17-10)13-4-3-6-18(9-13)8-12-5-7-21-14(12)16(19)20/h5,7,13H,3-4,6,8-9H2,1-2H3,(H,19,20)
InChIKeyWQXUBORPXUOCEP-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.90
Rot. Bonds4

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

3-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 136550373) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID136550373
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name3-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1nc(C2CCCN(Cc3ccsc3C(=O)O)C2)sc1C
InChIInChI=1S/C16H20N2O2S2/c1-10-11(2)22-15(17-10)13-4-3-6-18(9-13)8-12-5-7-21-14(12)16(19)20/h5,7,13H,3-4,6,8-9H2,1-2H3,(H,19,20)
InChIKeyWQXUBORPXUOCEP-UHFFFAOYSA-N
XLogP3.90
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 164640429
3-[[Methyl-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]amino]methyl]thiophene-2-carboxylic acid
CID 136550671
4-[[3-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 146135023
3-[[3-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 146135024
4-Methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167757595
5-Methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 167842789
1-(4-Methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylic acid
CID 45341250
3-[[Methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]thiophene-2-carboxylic acid
CID 55246668

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid (CID 136550373) is 3-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid is Cc1nc(C2CCCN(Cc3ccsc3C(=O)O)C2)sc1C.
What is the InChIKey of 3-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is WQXUBORPXUOCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-10-11(2)22-15(17-10)13-4-3-6-18(9-13)8-12-5-7-21-14(12)16(19)20/h5,7,13H,3-4,6,8-9H2,1-2H3,(H,19,20).
What are the key properties of 3-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
3-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 336.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 136550373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).