(1S,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C19H27N3OS — CID 51492982

IUPAC(1S,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCCc1ccc(CN2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)s1
InChIInChI=1S/C19H27N3OS/c1-3-4-16-7-8-17(24-16)13-22-14-5-6-15(22)12-19(23,11-14)18-20-9-10-21(18)2/h7-10,14-15,23H,3-6,11-13H2,1-2H3/t14-,15+,19?
InChIKeyCYZKXPXHBSPDMM-RTHVDDQRSA-N
MW345.51 g/mol
LogP3.45
Rot. Bonds5

About (1S,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1S,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 51492982) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is (1S,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID51492982
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name(1S,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCCc1ccc(CN2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)s1
InChIInChI=1S/C19H27N3OS/c1-3-4-16-7-8-17(24-16)13-22-14-5-6-15(22)12-19(23,11-14)18-20-9-10-21(18)2/h7-10,14-15,23H,3-6,11-13H2,1-2H3/t14-,15+,19?
InChIKeyCYZKXPXHBSPDMM-RTHVDDQRSA-N
XLogP3.45
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 51492982) is (1S,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is CCCc1ccc(CN2[C@@H]3CC[C@H]2CC(O)(c2nccn2C)C3)s1.
What is the InChIKey of (1S,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is CYZKXPXHBSPDMM-RTHVDDQRSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-3-4-16-7-8-17(24-16)13-22-14-5-6-15(22)12-19(23,11-14)18-20-9-10-21(18)2/h7-10,14-15,23H,3-6,11-13H2,1-2H3/t14-,15+,19?.
What are the key properties of (1S,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 345.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 51492982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).