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

C16H20N2O2S2 — CID 164639446

IUPAC5-[[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1nc([C@H]2CCCN(Cc3ccc(C(=O)O)s3)C2)sc1C
InChIInChI=1S/C16H20N2O2S2/c1-10-11(2)21-15(17-10)12-4-3-7-18(8-12)9-13-5-6-14(22-13)16(19)20/h5-6,12H,3-4,7-9H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyMEDMGANSDIUDOH-LBPRGKRZSA-N
MW336.48 g/mol
LogP3.90
Rot. Bonds4

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

5-[[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 164639446) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 5-[[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID164639446
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name5-[[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1nc([C@H]2CCCN(Cc3ccc(C(=O)O)s3)C2)sc1C
InChIInChI=1S/C16H20N2O2S2/c1-10-11(2)21-15(17-10)12-4-3-7-18(8-12)9-13-5-6-14(22-13)16(19)20/h5-6,12H,3-4,7-9H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyMEDMGANSDIUDOH-LBPRGKRZSA-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 5-[[(3S)-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
3-[[methyl-[(1S)-1-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 164640429
4-[3-(4,5-Dimethyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-fluorobenzoic acid
CID 120391201
5-[3-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 121918724
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
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
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
5-[(4-Methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophene-2-carboxylic acid
CID 55221416

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid (CID 164639446) is 5-[[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid is Cc1nc([C@H]2CCCN(Cc3ccc(C(=O)O)s3)C2)sc1C.
What is the InChIKey of 5-[[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is MEDMGANSDIUDOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-10-11(2)21-15(17-10)12-4-3-7-18(8-12)9-13-5-6-14(22-13)16(19)20/h5-6,12H,3-4,7-9H2,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 5-[[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
5-[[(3S)-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 5-[[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 164639446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).