[(2R,5S)-2-methyl-5-(1-propan-2-ylpyrazol-4-yl)piperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone

C19H24N6OS — CID 121314250

IUPAC[(2R,5S)-2-methyl-5-(1-propan-2-ylpyrazol-4-yl)piperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
SMILESCC(C)n1cc([C@@H]2CC[C@@H](C)N(C(=O)c3ccsc3-n3nccn3)C2)cn1
InChIInChI=1S/C19H24N6OS/c1-13(2)24-12-16(10-22-24)15-5-4-14(3)23(11-15)18(26)17-6-9-27-19(17)25-20-7-8-21-25/h6-10,12-15H,4-5,11H2,1-3H3/t14-,15-/m1/s1
InChIKeyXESZBHPFERLEQW-HUUCEWRRSA-N
MW384.51 g/mol
LogP3.51
Rot. Bonds4

About [(2R,5S)-2-methyl-5-(1-propan-2-ylpyrazol-4-yl)piperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone

[(2R,5S)-2-methyl-5-(1-propan-2-ylpyrazol-4-yl)piperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone (PubChem CID 121314250) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is [(2R,5S)-2-methyl-5-(1-propan-2-ylpyrazol-4-yl)piperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name[(2R,5S)-2-methyl-5-(1-propan-2-ylpyrazol-4-yl)piperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
PubChem CID121314250
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC Name[(2R,5S)-2-methyl-5-(1-propan-2-ylpyrazol-4-yl)piperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
SMILESCC(C)n1cc([C@@H]2CC[C@@H](C)N(C(=O)c3ccsc3-n3nccn3)C2)cn1
InChIInChI=1S/C19H24N6OS/c1-13(2)24-12-16(10-22-24)15-5-4-14(3)23(11-15)18(26)17-6-9-27-19(17)25-20-7-8-21-25/h6-10,12-15H,4-5,11H2,1-3H3/t14-,15-/m1/s1
InChIKeyXESZBHPFERLEQW-HUUCEWRRSA-N
XLogP3.51
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2-methyl-5-(1-propan-2-ylpyrazol-4-yl)piperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
The IUPAC name of [(2R,5S)-2-methyl-5-(1-propan-2-ylpyrazol-4-yl)piperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone (CID 121314250) is [(2R,5S)-2-methyl-5-(1-propan-2-ylpyrazol-4-yl)piperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone.
What is the SMILES notation for [(2R,5S)-2-methyl-5-(1-propan-2-ylpyrazol-4-yl)piperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
The canonical SMILES for [(2R,5S)-2-methyl-5-(1-propan-2-ylpyrazol-4-yl)piperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone is CC(C)n1cc([C@@H]2CC[C@@H](C)N(C(=O)c3ccsc3-n3nccn3)C2)cn1.
What is the InChIKey of [(2R,5S)-2-methyl-5-(1-propan-2-ylpyrazol-4-yl)piperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
The InChIKey is XESZBHPFERLEQW-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H24N6OS/c1-13(2)24-12-16(10-22-24)15-5-4-14(3)23(11-15)18(26)17-6-9-27-19(17)25-20-7-8-21-25/h6-10,12-15H,4-5,11H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of [(2R,5S)-2-methyl-5-(1-propan-2-ylpyrazol-4-yl)piperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
[(2R,5S)-2-methyl-5-(1-propan-2-ylpyrazol-4-yl)piperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone has a molecular weight of 384.51 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2-methyl-5-(1-propan-2-ylpyrazol-4-yl)piperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 121314250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).