4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole

C17H22N2OS — CID 124812608

IUPAC4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CO[C@@H]2CCNC[C@H]2Cc2ccccc2)cs1
InChIInChI=1S/C17H22N2OS/c1-13-19-16(12-21-13)11-20-17-7-8-18-10-15(17)9-14-5-3-2-4-6-14/h2-6,12,15,17-18H,7-11H2,1H3/t15-,17-/m1/s1
InChIKeyXOVCUXZRXALWRH-NVXWUHKLSA-N
MW302.44 g/mol
LogP3.19
Rot. Bonds5

About 4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole

4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole (PubChem CID 124812608) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
PubChem CID124812608
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CO[C@@H]2CCNC[C@H]2Cc2ccccc2)cs1
InChIInChI=1S/C17H22N2OS/c1-13-19-16(12-21-13)11-20-17-7-8-18-10-15(17)9-14-5-3-2-4-6-14/h2-6,12,15,17-18H,7-11H2,1H3/t15-,17-/m1/s1
InChIKeyXOVCUXZRXALWRH-NVXWUHKLSA-N
XLogP3.19
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole (CID 124812608) is 4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole is Cc1nc(CO[C@@H]2CCNC[C@H]2Cc2ccccc2)cs1.
What is the InChIKey of 4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole?
The InChIKey is XOVCUXZRXALWRH-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-13-19-16(12-21-13)11-20-17-7-8-18-10-15(17)9-14-5-3-2-4-6-14/h2-6,12,15,17-18H,7-11H2,1H3/t15-,17-/m1/s1.
What are the key properties of 4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole?
4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole has a molecular weight of 302.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 124812608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).