4-[[(3S)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,3-thiazole

C17H22N2OS — CID 99959433

IUPAC4-[[(3S)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,3-thiazole
SMILESCc1ccc(OC[C@H]2CCCN(Cc3cscn3)C2)cc1
InChIInChI=1S/C17H22N2OS/c1-14-4-6-17(7-5-14)20-11-15-3-2-8-19(9-15)10-16-12-21-13-18-16/h4-7,12-13,15H,2-3,8-11H2,1H3/t15-/m0/s1
InChIKeyIBGIJNKNRBLBBH-HNNXBMFYSA-N
MW302.44 g/mol
LogP3.74
Rot. Bonds5

About 4-[[(3S)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,3-thiazole

4-[[(3S)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 99959433) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 4-[[(3S)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[(3S)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID99959433
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name4-[[(3S)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,3-thiazole
SMILESCc1ccc(OC[C@H]2CCCN(Cc3cscn3)C2)cc1
InChIInChI=1S/C17H22N2OS/c1-14-4-6-17(7-5-14)20-11-15-3-2-8-19(9-15)10-16-12-21-13-18-16/h4-7,12-13,15H,2-3,8-11H2,1H3/t15-/m0/s1
InChIKeyIBGIJNKNRBLBBH-HNNXBMFYSA-N
XLogP3.74
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 46996370
4-[[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 97319043
N-[[1-(1,3-thiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 63830989
4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methyl]-2-propan-2-ylpyrimidine
CID 56890608
6-methoxy-N-methyl-N-[1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]pyrimidin-4-amine
CID 171995689
cyclopropyl-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 110638549
4-[[(3R)-1-methylpiperidin-3-yl]methoxy]phenol
CID 165429310
4-[[3-(1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 110118585
5-[[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 45175492
[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 70722943
4-[(3-cyclopropyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 64949220
4-[[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 97188791

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[(3S)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,3-thiazole (CID 99959433) is 4-[[(3S)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[(3S)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[(3S)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,3-thiazole is Cc1ccc(OC[C@H]2CCCN(Cc3cscn3)C2)cc1.
What is the InChIKey of 4-[[(3S)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is IBGIJNKNRBLBBH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-14-4-6-17(7-5-14)20-11-15-3-2-8-19(9-15)10-16-12-21-13-18-16/h4-7,12-13,15H,2-3,8-11H2,1H3/t15-/m0/s1.
What are the key properties of 4-[[(3S)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,3-thiazole?
4-[[(3S)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 302.44 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 99959433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).