(1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C20H24FN3O2S — CID 170507167

IUPAC(1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCO)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2Cc1ccccc1F
InChIInChI=1S/C20H24FN3O2S/c21-17-4-2-1-3-14(17)11-24-16-5-6-18(24)20(10-16,19(26)22-7-8-25)9-15-12-27-13-23-15/h1-4,12-13,16,18,25H,5-11H2,(H,22,26)/t16-,18+,20+/m1/s1
InChIKeyLBANACOJNXDYRK-KPFFTGBYSA-N
MW389.50 g/mol
LogP2.36
Rot. Bonds7

About (1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 170507167) has the molecular formula C20H24FN3O2S and a molecular weight of 389.50 g/mol. Its IUPAC name is (1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID170507167
Molecular FormulaC20H24FN3O2S
Molecular Weight389.50 g/mol
Exact Mass389.16
IUPAC Name(1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCO)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2Cc1ccccc1F
InChIInChI=1S/C20H24FN3O2S/c21-17-4-2-1-3-14(17)11-24-16-5-6-18(24)20(10-16,19(26)22-7-8-25)9-15-12-27-13-23-15/h1-4,12-13,16,18,25H,5-11H2,(H,22,26)/t16-,18+,20+/m1/s1
InChIKeyLBANACOJNXDYRK-KPFFTGBYSA-N
XLogP2.36
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

methyl (1S,2R,4R)-7-(pyridin-2-ylmethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165427633
(1S,2R,4R)-N-ethyl-7-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 135104263
methyl (1S,2R,4R)-7-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165427760
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
(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
(1R,2R,4S)-2-ethyl-N-[(2-fluorophenyl)methyl]-7-[(5-methylfuran-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154564466
methyl (1S,2R,4R)-7-(benzenesulfonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164695066
formic acid;(1S,2R,4R)-7-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-N-propyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 171339936
(1S,2R,4R)-7-(2,5-dimethylfuran-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-N-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 135119305
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
(1S,2R,4R)-7-(3,5-dimethylimidazole-4-carbonyl)-N-[2-(methylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169420406
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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (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) is (1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is O=C(NCCO)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2Cc1ccccc1F.
What is the InChIKey of (1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is LBANACOJNXDYRK-KPFFTGBYSA-N. The full InChI is InChI=1S/C20H24FN3O2S/c21-17-4-2-1-3-14(17)11-24-16-5-6-18(24)20(10-16,19(26)22-7-8-25)9-15-12-27-13-23-15/h1-4,12-13,16,18,25H,5-11H2,(H,22,26)/t16-,18+,20+/m1/s1.
What are the key properties of (1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 170507167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).