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

C22H26N2O3S3 — CID 155874602

IUPAC4-[[(3R,4S)-3-benzyl-1-(3-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CO[C@H]2CCN(S(=O)(=O)c3sccc3C)C[C@H]2Cc2ccccc2)cs1
InChIInChI=1S/C22H26N2O3S3/c1-16-9-11-28-22(16)30(25,26)24-10-8-21(27-14-20-15-29-17(2)23-20)19(13-24)12-18-6-4-3-5-7-18/h3-7,9,11,15,19,21H,8,10,12-14H2,1-2H3/t19-,21+/m1/s1
InChIKeyLYTMIDZZOXTUJY-CTNGQTDRSA-N
MW462.66 g/mol
LogP4.66
Rot. Bonds7

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

4-[[(3R,4S)-3-benzyl-1-(3-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole (PubChem CID 155874602) has the molecular formula C22H26N2O3S3 and a molecular weight of 462.66 g/mol. Its IUPAC name is 4-[[(3R,4S)-3-benzyl-1-(3-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[(3R,4S)-3-benzyl-1-(3-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
PubChem CID155874602
Molecular FormulaC22H26N2O3S3
Molecular Weight462.66 g/mol
Exact Mass462.11
IUPAC Name4-[[(3R,4S)-3-benzyl-1-(3-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CO[C@H]2CCN(S(=O)(=O)c3sccc3C)C[C@H]2Cc2ccccc2)cs1
InChIInChI=1S/C22H26N2O3S3/c1-16-9-11-28-22(16)30(25,26)24-10-8-21(27-14-20-15-29-17(2)23-20)19(13-24)12-18-6-4-3-5-7-18/h3-7,9,11,15,19,21H,8,10,12-14H2,1-2H3/t19-,21+/m1/s1
InChIKeyLYTMIDZZOXTUJY-CTNGQTDRSA-N
XLogP4.66
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(3R,4S)-3-[(4-methoxyphenyl)methyl]-1-methylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
CID 125187099
4-[[(3R,4S)-3-benzyl-1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole
CID 155874533
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
(3R,4S)-3-benzyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-ol
CID 155990749
[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 97422417
5-benzyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-4,5-dihydro-1,2-oxazole
CID 175777797
(2-methyl-1,3-thiazol-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 8854188
(3R,3aR,6aS)-1-cyclopropylsulfonyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 97459621
1-[(3S,4S)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97476137
4-[(5-cyclopropylsulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxymethyl]-2-methyl-1,3-thiazole
CID 131655530
3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424595

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-3-benzyl-1-(3-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[(3R,4S)-3-benzyl-1-(3-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole (CID 155874602) is 4-[[(3R,4S)-3-benzyl-1-(3-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[(3R,4S)-3-benzyl-1-(3-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[(3R,4S)-3-benzyl-1-(3-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole is Cc1nc(CO[C@H]2CCN(S(=O)(=O)c3sccc3C)C[C@H]2Cc2ccccc2)cs1.
What is the InChIKey of 4-[[(3R,4S)-3-benzyl-1-(3-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole?
The InChIKey is LYTMIDZZOXTUJY-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H26N2O3S3/c1-16-9-11-28-22(16)30(25,26)24-10-8-21(27-14-20-15-29-17(2)23-20)19(13-24)12-18-6-4-3-5-7-18/h3-7,9,11,15,19,21H,8,10,12-14H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of 4-[[(3R,4S)-3-benzyl-1-(3-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole?
4-[[(3R,4S)-3-benzyl-1-(3-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole has a molecular weight of 462.66 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-3-benzyl-1-(3-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxymethyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 155874602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).