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

C17H22N2O2S2 — CID 136550378

IUPAC4-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1nc(C2CCCN(Cc3cc(C(=O)O)sc3C)C2)sc1C
InChIInChI=1S/C17H22N2O2S2/c1-10-11(2)23-16(18-10)13-5-4-6-19(8-13)9-14-7-15(17(20)21)22-12(14)3/h7,13H,4-6,8-9H2,1-3H3,(H,20,21)
InChIKeyQZUUUCKRBFAHNR-UHFFFAOYSA-N
MW350.51 g/mol
LogP4.21
Rot. Bonds4

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

4-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 136550378) has the molecular formula C17H22N2O2S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 4-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID136550378
Molecular FormulaC17H22N2O2S2
Molecular Weight350.51 g/mol
Exact Mass350.11
IUPAC Name4-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1nc(C2CCCN(Cc3cc(C(=O)O)sc3C)C2)sc1C
InChIInChI=1S/C17H22N2O2S2/c1-10-11(2)23-16(18-10)13-5-4-6-19(8-13)9-14-7-15(17(20)21)22-12(14)3/h7,13H,4-6,8-9H2,1-3H3,(H,20,21)
InChIKeyQZUUUCKRBFAHNR-UHFFFAOYSA-N
XLogP4.21
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-5-methylthiophene-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
2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]benzoic acid
CID 164641454
3-[[3-(4,5-Dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 132299925
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
5-[[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)piperidin-1-yl]methyl]-2-fluorobenzoic acid
CID 166267714
6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 166267826
5-Methyl-4-[[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 167842789

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid (CID 136550378) is 4-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid is Cc1nc(C2CCCN(Cc3cc(C(=O)O)sc3C)C2)sc1C.
What is the InChIKey of 4-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is QZUUUCKRBFAHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S2/c1-10-11(2)23-16(18-10)13-5-4-6-19(8-13)9-14-7-15(17(20)21)22-12(14)3/h7,13H,4-6,8-9H2,1-3H3,(H,20,21).
What are the key properties of 4-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 350.51 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 136550378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).