(2S,4S,6S)-4-(4-cyclopropylsulfanylphenyl)-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol

C18H26N4OS — CID 168912827

IUPAC(2S,4S,6S)-4-(4-cyclopropylsulfanylphenyl)-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol
SMILESC[C@H]1C[C@@](O)(c2ccc(SC3CC3)cc2)C[C@@H](C2=CN(C)NN2)N1
InChIInChI=1S/C18H26N4OS/c1-12-9-18(23,10-16(19-12)17-11-22(2)21-20-17)13-3-5-14(6-4-13)24-15-7-8-15/h3-6,11-12,15-16,19-21,23H,7-10H2,1-2H3/t12-,16-,18-/m0/s1
InChIKeyKQGFSFUBUXBDQM-IWEFOYFVSA-N
MW346.50 g/mol
LogP2.07
Rot. Bonds4

About (2S,4S,6S)-4-(4-cyclopropylsulfanylphenyl)-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol

(2S,4S,6S)-4-(4-cyclopropylsulfanylphenyl)-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol (PubChem CID 168912827) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is (2S,4S,6S)-4-(4-cyclopropylsulfanylphenyl)-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol.

Molecular Properties

Compound Name(2S,4S,6S)-4-(4-cyclopropylsulfanylphenyl)-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol
PubChem CID168912827
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name(2S,4S,6S)-4-(4-cyclopropylsulfanylphenyl)-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol
SMILESC[C@H]1C[C@@](O)(c2ccc(SC3CC3)cc2)C[C@@H](C2=CN(C)NN2)N1
InChIInChI=1S/C18H26N4OS/c1-12-9-18(23,10-16(19-12)17-11-22(2)21-20-17)13-3-5-14(6-4-13)24-15-7-8-15/h3-6,11-12,15-16,19-21,23H,7-10H2,1-2H3/t12-,16-,18-/m0/s1
InChIKeyKQGFSFUBUXBDQM-IWEFOYFVSA-N
XLogP2.07
TPSA59.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S,6S)-4-[3,4-bis(trifluoromethyl)phenyl]-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol
CID 168912898
(2S,4R,6S)-2,4-dimethyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidine;molecular hydrogen
CID 168912780
2-methyl-4-(4-methylphenyl)-6-(2H-triazol-4-yl)piperidin-4-ol
CID 170108311
(2S,6S)-2-(2-cyclopropylpyrimidin-5-yl)-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826702
(2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol
CID 170108176
2-methyl-6-(2-methyl-1H-imidazol-5-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826757
(2S,6S)-2-methyl-6-(3-methyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826693
(2S,6S)-2-[1-(2-hydroxyethyl)triazol-4-yl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826966
(2S,6S)-2-methyl-6-(1,2-oxazol-3-yl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826686
1-cyclopropylsulfanyl-4-methylbenzene
CID 12836423
(2S,6S)-2-methyl-4-[4-(trifluoromethyl)phenyl]-6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-4-ol
CID 168826647
(2S,6S)-2-methyl-6-(3-methyl-2-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826833

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-4-(4-cyclopropylsulfanylphenyl)-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol?
The IUPAC name of (2S,4S,6S)-4-(4-cyclopropylsulfanylphenyl)-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol (CID 168912827) is (2S,4S,6S)-4-(4-cyclopropylsulfanylphenyl)-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol.
What is the SMILES notation for (2S,4S,6S)-4-(4-cyclopropylsulfanylphenyl)-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol?
The canonical SMILES for (2S,4S,6S)-4-(4-cyclopropylsulfanylphenyl)-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol is C[C@H]1C[C@@](O)(c2ccc(SC3CC3)cc2)C[C@@H](C2=CN(C)NN2)N1.
What is the InChIKey of (2S,4S,6S)-4-(4-cyclopropylsulfanylphenyl)-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol?
The InChIKey is KQGFSFUBUXBDQM-IWEFOYFVSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-12-9-18(23,10-16(19-12)17-11-22(2)21-20-17)13-3-5-14(6-4-13)24-15-7-8-15/h3-6,11-12,15-16,19-21,23H,7-10H2,1-2H3/t12-,16-,18-/m0/s1.
What are the key properties of (2S,4S,6S)-4-(4-cyclopropylsulfanylphenyl)-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol?
(2S,4S,6S)-4-(4-cyclopropylsulfanylphenyl)-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol has a molecular weight of 346.50 g/mol, XLogP of 2.07, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-4-(4-cyclopropylsulfanylphenyl)-2-methyl-6-(3-methyl-1,2-dihydrotriazol-5-yl)piperidin-4-ol is sourced from PubChem (CID 168912827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).