(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-6-yl)-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone

C21H21N3O2S — CID 156715789

IUPAC(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-6-yl)-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
SMILESO=C(c1csc(-c2cn[nH]c2)c1)C1CC2CC(O)(c3ccccc3)CC1N2
InChIInChI=1S/C21H21N3O2S/c25-20(13-6-19(27-12-13)14-10-22-23-11-14)17-7-16-8-21(26,9-18(17)24-16)15-4-2-1-3-5-15/h1-6,10-12,16-18,24,26H,7-9H2,(H,22,23)
InChIKeyADIKXRGQWSFHHD-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.35
Rot. Bonds4

About (3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-6-yl)-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone

(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-6-yl)-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone (PubChem CID 156715789) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-6-yl)-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-6-yl)-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
PubChem CID156715789
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-6-yl)-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
SMILESO=C(c1csc(-c2cn[nH]c2)c1)C1CC2CC(O)(c3ccccc3)CC1N2
InChIInChI=1S/C21H21N3O2S/c25-20(13-6-19(27-12-13)14-10-22-23-11-14)17-7-16-8-21(26,9-18(17)24-16)15-4-2-1-3-5-15/h1-6,10-12,16-18,24,26H,7-9H2,(H,22,23)
InChIKeyADIKXRGQWSFHHD-UHFFFAOYSA-N
XLogP3.35
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-6-yl)-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The IUPAC name of (3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-6-yl)-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone (CID 156715789) is (3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-6-yl)-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone.
What is the SMILES notation for (3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-6-yl)-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The canonical SMILES for (3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-6-yl)-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone is O=C(c1csc(-c2cn[nH]c2)c1)C1CC2CC(O)(c3ccccc3)CC1N2.
What is the InChIKey of (3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-6-yl)-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The InChIKey is ADIKXRGQWSFHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c25-20(13-6-19(27-12-13)14-10-22-23-11-14)17-7-16-8-21(26,9-18(17)24-16)15-4-2-1-3-5-15/h1-6,10-12,16-18,24,26H,7-9H2,(H,22,23).
What are the key properties of (3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-6-yl)-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
(3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-6-yl)-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone has a molecular weight of 379.49 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-phenyl-8-azabicyclo[3.2.1]octan-6-yl)-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 156715789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).