[(1R,5S)-3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone

C20H20N4O2S — CID 54575987

IUPAC[(1R,5S)-3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
SMILESO=C(c1csc(-c2cn[nH]c2)c1)N1[C@@H]2CC[C@H]1CC(O)(c1ccccn1)C2
InChIInChI=1S/C20H20N4O2S/c25-19(13-7-17(27-12-13)14-10-22-23-11-14)24-15-4-5-16(24)9-20(26,8-15)18-3-1-2-6-21-18/h1-3,6-7,10-12,15-16,26H,4-5,8-9H2,(H,22,23)/t15-,16+,20?
InChIKeyJXBDXEULQKDKHF-NYTJIUQPSA-N
MW380.47 g/mol
LogP3.19
Rot. Bonds3

About [(1R,5S)-3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone

[(1R,5S)-3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone (PubChem CID 54575987) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is [(1R,5S)-3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name[(1R,5S)-3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
PubChem CID54575987
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name[(1R,5S)-3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
SMILESO=C(c1csc(-c2cn[nH]c2)c1)N1[C@@H]2CC[C@H]1CC(O)(c1ccccn1)C2
InChIInChI=1S/C20H20N4O2S/c25-19(13-7-17(27-12-13)14-10-22-23-11-14)24-15-4-5-16(24)9-20(26,8-15)18-3-1-2-6-21-18/h1-3,6-7,10-12,15-16,26H,4-5,8-9H2,(H,22,23)/t15-,16+,20?
InChIKeyJXBDXEULQKDKHF-NYTJIUQPSA-N
XLogP3.19
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The IUPAC name of [(1R,5S)-3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone (CID 54575987) is [(1R,5S)-3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone.
What is the SMILES notation for [(1R,5S)-3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The canonical SMILES for [(1R,5S)-3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone is O=C(c1csc(-c2cn[nH]c2)c1)N1[C@@H]2CC[C@H]1CC(O)(c1ccccn1)C2.
What is the InChIKey of [(1R,5S)-3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The InChIKey is JXBDXEULQKDKHF-NYTJIUQPSA-N. The full InChI is InChI=1S/C20H20N4O2S/c25-19(13-7-17(27-12-13)14-10-22-23-11-14)24-15-4-5-16(24)9-20(26,8-15)18-3-1-2-6-21-18/h1-3,6-7,10-12,15-16,26H,4-5,8-9H2,(H,22,23)/t15-,16+,20?.
What are the key properties of [(1R,5S)-3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
[(1R,5S)-3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone has a molecular weight of 380.47 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-hydroxy-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-8-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 54575987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).