(4-methylphenyl)methyl 3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxypropanoate

C21H27NO3S — CID 154704719

IUPAC(4-methylphenyl)methyl 3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxypropanoate
SMILESCc1ccc(COC(=O)CCOC2CCN(Cc3ccsc3)CC2)cc1
InChIInChI=1S/C21H27NO3S/c1-17-2-4-18(5-3-17)15-25-21(23)8-12-24-20-6-10-22(11-7-20)14-19-9-13-26-16-19/h2-5,9,13,16,20H,6-8,10-12,14-15H2,1H3
InChIKeyGSKKKJKZTSXLEV-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.17
Rot. Bonds8

About (4-methylphenyl)methyl 3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxypropanoate

(4-methylphenyl)methyl 3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxypropanoate (PubChem CID 154704719) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is (4-methylphenyl)methyl 3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxypropanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxypropanoate
PubChem CID154704719
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name(4-methylphenyl)methyl 3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxypropanoate
SMILESCc1ccc(COC(=O)CCOC2CCN(Cc3ccsc3)CC2)cc1
InChIInChI=1S/C21H27NO3S/c1-17-2-4-18(5-3-17)15-25-21(23)8-12-24-20-6-10-22(11-7-20)14-19-9-13-26-16-19/h2-5,9,13,16,20H,6-8,10-12,14-15H2,1H3
InChIKeyGSKKKJKZTSXLEV-UHFFFAOYSA-N
XLogP4.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-methyl-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]carbamate
CID 75439221
methyl 1-(thiophen-3-ylmethyl)piperidine-4-carboxylate
CID 62027274
[1-(thiophen-3-ylmethyl)piperidin-4-yl] 5-methylpyridine-3-carboxylate
CID 75384152
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63903233
3-(1-benzylpiperidin-4-yl)oxypropanamide
CID 2779233
3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 106818963
N-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]butanamide
CID 121057584
3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65479275
N'-(4-methylbenzoyl)-4-(thiophen-3-ylmethyl)piperazine-1-carbohydrazide
CID 17412335
(5S)-5-methyl-5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
CID 26282965
(5R)-5-methyl-5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
CID 26282962

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxypropanoate?
The IUPAC name of (4-methylphenyl)methyl 3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxypropanoate (CID 154704719) is (4-methylphenyl)methyl 3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxypropanoate.
What is the SMILES notation for (4-methylphenyl)methyl 3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxypropanoate?
The canonical SMILES for (4-methylphenyl)methyl 3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxypropanoate is Cc1ccc(COC(=O)CCOC2CCN(Cc3ccsc3)CC2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxypropanoate?
The InChIKey is GSKKKJKZTSXLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-17-2-4-18(5-3-17)15-25-21(23)8-12-24-20-6-10-22(11-7-20)14-19-9-13-26-16-19/h2-5,9,13,16,20H,6-8,10-12,14-15H2,1H3.
What are the key properties of (4-methylphenyl)methyl 3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxypropanoate?
(4-methylphenyl)methyl 3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxypropanoate has a molecular weight of 373.52 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]oxypropanoate is sourced from PubChem (CID 154704719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).