[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone

C22H24N4O3S — CID 46902560

IUPAC[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(C4CC4)nn3)CN2C(=O)c2cccs2)cc1
InChIInChI=1S/C22H24N4O3S/c1-29-16-8-6-15(7-9-16)18-11-20(27)19(26-12-17(23-24-26)14-4-5-14)13-25(18)22(28)21-3-2-10-30-21/h2-3,6-10,12,14,18-20,27H,4-5,11,13H2,1H3/t18-,19+,20+/m1/s1
InChIKeyJUVXRIUVONMUKG-AABGKKOBSA-N
MW424.53 g/mol
LogP3.41
Rot. Bonds5

About [(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone

[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 46902560) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is [(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID46902560
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(C4CC4)nn3)CN2C(=O)c2cccs2)cc1
InChIInChI=1S/C22H24N4O3S/c1-29-16-8-6-15(7-9-16)18-11-20(27)19(26-12-17(23-24-26)14-4-5-14)13-25(18)22(28)21-3-2-10-30-21/h2-3,6-10,12,14,18-20,27H,4-5,11,13H2,1H3/t18-,19+,20+/m1/s1
InChIKeyJUVXRIUVONMUKG-AABGKKOBSA-N
XLogP3.41
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone (CID 46902560) is [(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone is COc1ccc([C@H]2C[C@H](O)[C@@H](n3cc(C4CC4)nn3)CN2C(=O)c2cccs2)cc1.
What is the InChIKey of [(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is JUVXRIUVONMUKG-AABGKKOBSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-29-16-8-6-15(7-9-16)18-11-20(27)19(26-12-17(23-24-26)14-4-5-14)13-25(18)22(28)21-3-2-10-30-21/h2-3,6-10,12,14,18-20,27H,4-5,11,13H2,1H3/t18-,19+,20+/m1/s1.
What are the key properties of [(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 424.53 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 46902560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).