[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone

C19H20N4O2S — CID 50954952

IUPAC[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCc1ccsc1[C@@H]1CCN(C(=O)c2ccc(-n3cnnc3)cc2)C[C@H]1O
InChIInChI=1S/C19H20N4O2S/c1-13-7-9-26-18(13)16-6-8-22(10-17(16)24)19(25)14-2-4-15(5-3-14)23-11-20-21-12-23/h2-5,7,9,11-12,16-17,24H,6,8,10H2,1H3/t16-,17-/m1/s1
InChIKeyHBAFEQOWJHECLC-IAGOWNOFSA-N
MW368.46 g/mol
LogP2.63
Rot. Bonds3

About [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone

[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 50954952) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID50954952
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCc1ccsc1[C@@H]1CCN(C(=O)c2ccc(-n3cnnc3)cc2)C[C@H]1O
InChIInChI=1S/C19H20N4O2S/c1-13-7-9-26-18(13)16-6-8-22(10-17(16)24)19(25)14-2-4-15(5-3-14)23-11-20-21-12-23/h2-5,7,9,11-12,16-17,24H,6,8,10H2,1H3/t16-,17-/m1/s1
InChIKeyHBAFEQOWJHECLC-IAGOWNOFSA-N
XLogP2.63
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 50964391
4-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 50972841
(3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125134650
[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 50980278
(2,6-dimethoxypyrimidin-4-yl)-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methanone
CID 50983864
[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-(2-methyl-1,8-naphthyridin-3-yl)methanone
CID 50976302
[(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124693440
3-(2-ethylimidazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
CID 50953699
[(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 100739577
3-cyclopropylidene-N-[1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]cyclobutane-1-carboxamide
CID 167814496
(3-hydroxypyrrolidin-1-yl)-(3-methylthiophen-2-yl)methanone
CID 62916564
4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid
CID 119357981

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone (CID 50954952) is [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone is Cc1ccsc1[C@@H]1CCN(C(=O)c2ccc(-n3cnnc3)cc2)C[C@H]1O.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is HBAFEQOWJHECLC-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-13-7-9-26-18(13)16-6-8-22(10-17(16)24)19(25)14-2-4-15(5-3-14)23-11-20-21-12-23/h2-5,7,9,11-12,16-17,24H,6,8,10H2,1H3/t16-,17-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 368.46 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 50954952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).