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

C22H29N3O2S — CID 170503815

IUPAC(1S,2R,4R)-7-(2-methoxyethyl)-N-(2-phenylethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOCCN1[C@@H]2CC[C@H]1[C@@](Cc1cscn1)(C(=O)NCCc1ccccc1)C2
InChIInChI=1S/C22H29N3O2S/c1-27-12-11-25-19-7-8-20(25)22(14-19,13-18-15-28-16-24-18)21(26)23-10-9-17-5-3-2-4-6-17/h2-6,15-16,19-20H,7-14H2,1H3,(H,23,26)/t19-,20+,22+/m1/s1
InChIKeyJFAKIDRXQSXQQD-URVUXULASA-N
MW399.56 g/mol
LogP2.91
Rot. Bonds9

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

(1S,2R,4R)-7-(2-methoxyethyl)-N-(2-phenylethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 170503815) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is (1S,2R,4R)-7-(2-methoxyethyl)-N-(2-phenylethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4R)-7-(2-methoxyethyl)-N-(2-phenylethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID170503815
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name(1S,2R,4R)-7-(2-methoxyethyl)-N-(2-phenylethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOCCN1[C@@H]2CC[C@H]1[C@@](Cc1cscn1)(C(=O)NCCc1ccccc1)C2
InChIInChI=1S/C22H29N3O2S/c1-27-12-11-25-19-7-8-20(25)22(14-19,13-18-15-28-16-24-18)21(26)23-10-9-17-5-3-2-4-6-17/h2-6,15-16,19-20H,7-14H2,1H3,(H,23,26)/t19-,20+,22+/m1/s1
InChIKeyJFAKIDRXQSXQQD-URVUXULASA-N
XLogP2.91
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2R,4R)-7-(2-methoxyethyl)-N-(2-phenylethyl)-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-(3-phenylpropyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165427760
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)-7-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170507167
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)-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
(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)-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
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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-7-(2-methoxyethyl)-N-(2-phenylethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (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) is (1S,2R,4R)-7-(2-methoxyethyl)-N-(2-phenylethyl)-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-methoxyethyl)-N-(2-phenylethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4R)-7-(2-methoxyethyl)-N-(2-phenylethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is COCCN1[C@@H]2CC[C@H]1[C@@](Cc1cscn1)(C(=O)NCCc1ccccc1)C2.
What is the InChIKey of (1S,2R,4R)-7-(2-methoxyethyl)-N-(2-phenylethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is JFAKIDRXQSXQQD-URVUXULASA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-27-12-11-25-19-7-8-20(25)22(14-19,13-18-15-28-16-24-18)21(26)23-10-9-17-5-3-2-4-6-17/h2-6,15-16,19-20H,7-14H2,1H3,(H,23,26)/t19-,20+,22+/m1/s1.
What are the key properties of (1S,2R,4R)-7-(2-methoxyethyl)-N-(2-phenylethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4R)-7-(2-methoxyethyl)-N-(2-phenylethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-7-(2-methoxyethyl)-N-(2-phenylethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 170503815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).