(3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol

C22H26N4O2S — CID 46902527

IUPAC(3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
SMILESCOc1ccc([C@H]2C[C@@H](n3cc(C4CC4)nn3)[C@H](O)CN2Cc2cccs2)cc1
InChIInChI=1S/C22H26N4O2S/c1-28-17-8-6-16(7-9-17)20-11-21(26-13-19(23-24-26)15-4-5-15)22(27)14-25(20)12-18-3-2-10-29-18/h2-3,6-10,13,15,20-22,27H,4-5,11-12,14H2,1H3/t20-,21-,22-/m1/s1
InChIKeyKLDVBUSQZRJHLA-YPAWHYETSA-N
MW410.54 g/mol
LogP3.77
Rot. Bonds6

About (3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol

(3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol (PubChem CID 46902527) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is (3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
PubChem CID46902527
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name(3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
SMILESCOc1ccc([C@H]2C[C@@H](n3cc(C4CC4)nn3)[C@H](O)CN2Cc2cccs2)cc1
InChIInChI=1S/C22H26N4O2S/c1-28-17-8-6-16(7-9-17)20-11-21(26-13-19(23-24-26)15-4-5-15)22(27)14-25(20)12-18-3-2-10-29-18/h2-3,6-10,13,15,20-22,27H,4-5,11-12,14H2,1H3/t20-,21-,22-/m1/s1
InChIKeyKLDVBUSQZRJHLA-YPAWHYETSA-N
XLogP3.77
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
CID 46902577
(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
CID 46902593
[1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902620
(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-ol
CID 46902727
2-[4-[5-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]thiophen-2-yl]phenoxy]ethanol
CID 155566204
(3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methylphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
CID 46902510
(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-ol
CID 46902622
[1-[(2R,4S,5S)-5-hydroxy-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903169
(3R,4R,6R)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methoxyphenyl)piperidin-3-ol
CID 46902533
[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46902559
[1-[(2R,4S,5S)-5-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46902592
(3S,4S,6R)-4-(4-cyclopropyltriazol-1-yl)-1-hexyl-6-(4-methoxyphenyl)piperidin-3-ol
CID 46902594

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol?
The IUPAC name of (3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol (CID 46902527) is (3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol?
The canonical SMILES for (3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol is COc1ccc([C@H]2C[C@@H](n3cc(C4CC4)nn3)[C@H](O)CN2Cc2cccs2)cc1.
What is the InChIKey of (3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol?
The InChIKey is KLDVBUSQZRJHLA-YPAWHYETSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-28-17-8-6-16(7-9-17)20-11-21(26-13-19(23-24-26)15-4-5-15)22(27)14-25(20)12-18-3-2-10-29-18/h2-3,6-10,13,15,20-22,27H,4-5,11-12,14H2,1H3/t20-,21-,22-/m1/s1.
What are the key properties of (3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol?
(3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol has a molecular weight of 410.54 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-4-(4-cyclopropyltriazol-1-yl)-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol is sourced from PubChem (CID 46902527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).