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

C18H24N2O2S2 — CID 164634219

IUPAC5-methyl-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CCC[C@H](c2nc(C(C)C)cs2)C1
InChIInChI=1S/C18H24N2O2S2/c1-11(2)15-10-23-17(19-15)13-5-4-6-20(8-13)9-14-7-16(18(21)22)24-12(14)3/h7,10-11,13H,4-6,8-9H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyJOTQIRODUPZFHP-ZDUSSCGKSA-N
MW364.54 g/mol
LogP4.71
Rot. Bonds5

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

5-methyl-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 164634219) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is 5-methyl-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID164634219
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC Name5-methyl-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CCC[C@H](c2nc(C(C)C)cs2)C1
InChIInChI=1S/C18H24N2O2S2/c1-11(2)15-10-23-17(19-15)13-5-4-6-20(8-13)9-14-7-16(18(21)22)24-12(14)3/h7,10-11,13H,4-6,8-9H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyJOTQIRODUPZFHP-ZDUSSCGKSA-N
XLogP4.71
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-Methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylic acid
CID 18537460
5-(2-Methyl-1,3-thiazol-4-yl)thiophene-3-carboxylic acid
CID 45792023
2-[[4-[(4-Ethyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 136551427
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-[[(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-fluoro-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 164642848
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-(3-Fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 63355771
5-[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 63355816

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid (CID 164634219) is 5-methyl-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN1CCC[C@H](c2nc(C(C)C)cs2)C1.
What is the InChIKey of 5-methyl-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is JOTQIRODUPZFHP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N2O2S2/c1-11(2)15-10-23-17(19-15)13-5-4-6-20(8-13)9-14-7-16(18(21)22)24-12(14)3/h7,10-11,13H,4-6,8-9H2,1-3H3,(H,21,22)/t13-/m0/s1.
What are the key properties of 5-methyl-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
5-methyl-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 364.54 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[(3S)-3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 164634219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).