4-[[(3R,4S)-3-benzyl-1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole

C24H26F2N2OS — CID 155874533

IUPAC4-[[(3R,4S)-3-benzyl-1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CO[C@H]2CCN(Cc3ccc(F)c(F)c3)C[C@H]2Cc2ccccc2)cs1
InChIInChI=1S/C24H26F2N2OS/c1-17-27-21(16-30-17)15-29-24-9-10-28(13-19-7-8-22(25)23(26)12-19)14-20(24)11-18-5-3-2-4-6-18/h2-8,12,16,20,24H,9-11,13-15H2,1H3/t20-,24+/m1/s1
InChIKeyJNHYAYHWSYEZSJ-YKSBVNFPSA-N
MW428.55 g/mol
LogP5.38
Rot. Bonds7

About 4-[[(3R,4S)-3-benzyl-1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole

4-[[(3R,4S)-3-benzyl-1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole (PubChem CID 155874533) has the molecular formula C24H26F2N2OS and a molecular weight of 428.55 g/mol. Its IUPAC name is 4-[[(3R,4S)-3-benzyl-1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[(3R,4S)-3-benzyl-1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
PubChem CID155874533
Molecular FormulaC24H26F2N2OS
Molecular Weight428.55 g/mol
Exact Mass428.17
IUPAC Name4-[[(3R,4S)-3-benzyl-1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CO[C@H]2CCN(Cc3ccc(F)c(F)c3)C[C@H]2Cc2ccccc2)cs1
InChIInChI=1S/C24H26F2N2OS/c1-17-27-21(16-30-17)15-29-24-9-10-28(13-19-7-8-22(25)23(26)12-19)14-20(24)11-18-5-3-2-4-6-18/h2-8,12,16,20,24H,9-11,13-15H2,1H3/t20-,24+/m1/s1
InChIKeyJNHYAYHWSYEZSJ-YKSBVNFPSA-N
XLogP5.38
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-benzyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-ol
CID 155990749
4-[[(3R,4S)-3-[(4-methoxyphenyl)methyl]-1-methylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
CID 125187099
(3S,3aR,6aS)-1-[(3,4-difluorophenyl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 155875716
4-[[(3R,4S)-3-benzyl-1-(3-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
CID 155874602
4-[[(3R,4R)-3-benzylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
CID 124812608
1-[(3S,4R)-3-[(3-methylphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]piperidin-1-yl]ethanone
CID 97487134
1-benzyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine
CID 43223648
3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 97475241
3-[[(3R,4S)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 124797918
(2S,3S)-2-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-3-ol
CID 155990745
2-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1-methylbenzimidazole
CID 75615874
4-[[(3R,4R)-3-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)piperidin-4-yl]oxymethyl]pyridine
CID 155876238

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-3-benzyl-1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[(3R,4S)-3-benzyl-1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole (CID 155874533) is 4-[[(3R,4S)-3-benzyl-1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[(3R,4S)-3-benzyl-1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[(3R,4S)-3-benzyl-1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole is Cc1nc(CO[C@H]2CCN(Cc3ccc(F)c(F)c3)C[C@H]2Cc2ccccc2)cs1.
What is the InChIKey of 4-[[(3R,4S)-3-benzyl-1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole?
The InChIKey is JNHYAYHWSYEZSJ-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H26F2N2OS/c1-17-27-21(16-30-17)15-29-24-9-10-28(13-19-7-8-22(25)23(26)12-19)14-20(24)11-18-5-3-2-4-6-18/h2-8,12,16,20,24H,9-11,13-15H2,1H3/t20-,24+/m1/s1.
What are the key properties of 4-[[(3R,4S)-3-benzyl-1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole?
4-[[(3R,4S)-3-benzyl-1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole has a molecular weight of 428.55 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-3-benzyl-1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 155874533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).