methyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C21H26N2O2S — CID 165427760

IUPACmethyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2CCCc1ccccc1
InChIInChI=1S/C21H26N2O2S/c1-25-20(24)21(12-17-14-26-15-22-17)13-18-9-10-19(21)23(18)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,14-15,18-19H,5,8-13H2,1H3/t18-,19+,21+/m1/s1
InChIKeyQJSOSUWILFTIRO-DYXWJJEUSA-N
MW370.52 g/mol
LogP3.71
Rot. Bonds7

About methyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 165427760) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is methyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID165427760
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Namemethyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2CCCc1ccccc1
InChIInChI=1S/C21H26N2O2S/c1-25-20(24)21(12-17-14-26-15-22-17)13-18-9-10-19(21)23(18)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,14-15,18-19H,5,8-13H2,1H3/t18-,19+,21+/m1/s1
InChIKeyQJSOSUWILFTIRO-DYXWJJEUSA-N
XLogP3.71
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R,4R)-7-(2-methoxyethyl)-N-(2-phenylethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170503815
methyl (1S,2R,4R)-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165427633
methyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165428697
methyl (1S,2R,4R)-7-(benzenesulfonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164695066
methyl (1S,2R,4R)-7-(3-phenylprop-2-enoyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 171316686
methyl (1S,2R,4R)-7-(3-methyl-1-benzofuran-2-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164690939
methyl (1S,2R,4R)-7-(2-oxochromene-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 171915303
methyl (1S,2R,4R)-7-pyridin-3-ylsulfonyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165426654
methyl (1S,2R,4R)-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165426869
2-[(1S,2R,4R)-2-[2-(dimethylamino)ethylcarbamoyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid
CID 169413546
(1S,2R,4R)-N-cyclopropyl-7-[2-(diethylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170503436
(1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170507167

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 165427760) is methyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2CCCc1ccccc1.
What is the InChIKey of methyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QJSOSUWILFTIRO-DYXWJJEUSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-25-20(24)21(12-17-14-26-15-22-17)13-18-9-10-19(21)23(18)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,14-15,18-19H,5,8-13H2,1H3/t18-,19+,21+/m1/s1.
What are the key properties of methyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 370.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 165427760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).