(3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

C21H25N3OS — CID 50954019

IUPAC(3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
SMILESCc1ccsc1[C@@H]1CCN(Cc2cncn2Cc2ccccc2)C[C@H]1O
InChIInChI=1S/C21H25N3OS/c1-16-8-10-26-21(16)19-7-9-23(14-20(19)25)13-18-11-22-15-24(18)12-17-5-3-2-4-6-17/h2-6,8,10-11,15,19-20,25H,7,9,12-14H2,1H3/t19-,20-/m1/s1
InChIKeyYAPFTOXXPWKMAB-WOJBJXKFSA-N
MW367.52 g/mol
LogP3.65
Rot. Bonds5

About (3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

(3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol (PubChem CID 50954019) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is (3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
PubChem CID50954019
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name(3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
SMILESCc1ccsc1[C@@H]1CCN(Cc2cncn2Cc2ccccc2)C[C@H]1O
InChIInChI=1S/C21H25N3OS/c1-16-8-10-26-21(16)19-7-9-23(14-20(19)25)13-18-11-22-15-24(18)12-17-5-3-2-4-6-17/h2-6,8,10-11,15,19-20,25H,7,9,12-14H2,1H3/t19-,20-/m1/s1
InChIKeyYAPFTOXXPWKMAB-WOJBJXKFSA-N
XLogP3.65
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-(3-methylthiophen-2-yl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol
CID 164634214
1-benzyl-4-[(3-benzylimidazol-4-yl)methyl]piperazine
CID 154747305
(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol
CID 50951604
(3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
CID 50965664
2-[(2R)-4-[(3-benzylimidazol-4-yl)methyl]-1-methylpiperazin-2-yl]ethanol
CID 124852713
1-[(3-ethylimidazol-4-yl)methyl]-4-methylpiperidin-3-ol
CID 102959689
7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one
CID 133125939
(3R,4R)-1-benzyl-4-phenylpiperidin-3-ol
CID 54282589
(2R)-1-[(3-benzylimidazol-4-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol
CID 51493777
(3S,4S)-1-benzyl-4-(2-methylanilino)piperidin-3-ol
CID 67312130
4-[[5-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 21193215
4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048856

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The IUPAC name of (3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol (CID 50954019) is (3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol is Cc1ccsc1[C@@H]1CCN(Cc2cncn2Cc2ccccc2)C[C@H]1O.
What is the InChIKey of (3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
The InChIKey is YAPFTOXXPWKMAB-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-16-8-10-26-21(16)19-7-9-23(14-20(19)25)13-18-11-22-15-24(18)12-17-5-3-2-4-6-17/h2-6,8,10-11,15,19-20,25H,7,9,12-14H2,1H3/t19-,20-/m1/s1.
What are the key properties of (3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol?
(3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol has a molecular weight of 367.52 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol is sourced from PubChem (CID 50954019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).