5-methyl-4-[[4-(oxan-2-ylmethoxy)piperidin-1-yl]methyl]thiophene-2-carboxylic acid

C18H27NO4S — CID 136550700

IUPAC5-methyl-4-[[4-(oxan-2-ylmethoxy)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C18H27NO4S/c1-13-14(10-17(24-13)18(20)21)11-19-7-5-15(6-8-19)23-12-16-4-2-3-9-22-16/h10,15-16H,2-9,11-12H2,1H3,(H,20,21)
InChIKeyCVTAKLRVDKJYJA-UHFFFAOYSA-N
MW353.48 g/mol
LogP3.30
Rot. Bonds6

About 5-methyl-4-[[4-(oxan-2-ylmethoxy)piperidin-1-yl]methyl]thiophene-2-carboxylic acid

5-methyl-4-[[4-(oxan-2-ylmethoxy)piperidin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 136550700) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is 5-methyl-4-[[4-(oxan-2-ylmethoxy)piperidin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[4-(oxan-2-ylmethoxy)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID136550700
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name5-methyl-4-[[4-(oxan-2-ylmethoxy)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C18H27NO4S/c1-13-14(10-17(24-13)18(20)21)11-19-7-5-15(6-8-19)23-12-16-4-2-3-9-22-16/h10,15-16H,2-9,11-12H2,1H3,(H,20,21)
InChIKeyCVTAKLRVDKJYJA-UHFFFAOYSA-N
XLogP3.30
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 103498227
3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65065820
[2-(morpholin-4-ylmethyl)phenyl]-[4-[[(2S)-oxolan-2-yl]methoxy]piperidin-1-yl]methanone
CID 99814762
5-methyl-4-[[2-(oxan-2-yl)acetyl]amino]thiophene-2-carboxylic acid
CID 126833546
methyl 5-methyl-4-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl]thiophene-2-carboxylate
CID 71971727
5-methyl-4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 146135053
1-[4-(oxan-2-ylmethoxy)piperidin-1-yl]hexane-1,5-dione
CID 126777502
5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid
CID 80727591
(1S)-2-[4-[[(2S)-oxan-2-yl]methoxy]piperidin-1-yl]-1-phenylethanol
CID 124883143
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[[(2R)-oxan-2-yl]methoxy]piperidine
CID 124619404
2-(4-methylphenyl)-5-[[4-(oxan-2-ylmethoxy)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 127418614
4-[(2,3-dimethylpiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80727249

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[4-(oxan-2-ylmethoxy)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[4-(oxan-2-ylmethoxy)piperidin-1-yl]methyl]thiophene-2-carboxylic acid (CID 136550700) is 5-methyl-4-[[4-(oxan-2-ylmethoxy)piperidin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[4-(oxan-2-ylmethoxy)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[4-(oxan-2-ylmethoxy)piperidin-1-yl]methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of 5-methyl-4-[[4-(oxan-2-ylmethoxy)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is CVTAKLRVDKJYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-13-14(10-17(24-13)18(20)21)11-19-7-5-15(6-8-19)23-12-16-4-2-3-9-22-16/h10,15-16H,2-9,11-12H2,1H3,(H,20,21).
What are the key properties of 5-methyl-4-[[4-(oxan-2-ylmethoxy)piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
5-methyl-4-[[4-(oxan-2-ylmethoxy)piperidin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 353.48 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[4-(oxan-2-ylmethoxy)piperidin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 136550700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).