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

C17H19N3O4S2 — CID 165426654

IUPACmethyl (1S,2R,4R)-7-pyridin-3-ylsulfonyl-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]1N2S(=O)(=O)c1cccnc1
InChIInChI=1S/C17H19N3O4S2/c1-24-16(21)17(7-12-10-25-11-19-12)8-13-4-5-15(17)20(13)26(22,23)14-3-2-6-18-9-14/h2-3,6,9-11,13,15H,4-5,7-8H2,1H3/t13-,15+,17+/m1/s1
InChIKeyNXTKRLCSQAIBFP-KMFMINBZSA-N
MW393.49 g/mol
LogP1.87
Rot. Bonds5

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

methyl (1S,2R,4R)-7-pyridin-3-ylsulfonyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 165426654) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is methyl (1S,2R,4R)-7-pyridin-3-ylsulfonyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R)-7-pyridin-3-ylsulfonyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID165426654
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC Namemethyl (1S,2R,4R)-7-pyridin-3-ylsulfonyl-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]1N2S(=O)(=O)c1cccnc1
InChIInChI=1S/C17H19N3O4S2/c1-24-16(21)17(7-12-10-25-11-19-12)8-13-4-5-15(17)20(13)26(22,23)14-3-2-6-18-9-14/h2-3,6,9-11,13,15H,4-5,7-8H2,1H3/t13-,15+,17+/m1/s1
InChIKeyNXTKRLCSQAIBFP-KMFMINBZSA-N
XLogP1.87
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (1S,2R,4R)-7-pyridin-3-ylsulfonyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

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-(pyridin-2-ylmethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165427633
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)-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)-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-(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-methoxyethyl)-N-(2-phenylethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170503815
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
9-pyridin-3-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719570
methyl 1-pyridin-3-ylsulfonylpiperidine-2-carboxylate
CID 49454499
(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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R)-7-pyridin-3-ylsulfonyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,4R)-7-pyridin-3-ylsulfonyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 165426654) is methyl (1S,2R,4R)-7-pyridin-3-ylsulfonyl-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-pyridin-3-ylsulfonyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4R)-7-pyridin-3-ylsulfonyl-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]1N2S(=O)(=O)c1cccnc1.
What is the InChIKey of methyl (1S,2R,4R)-7-pyridin-3-ylsulfonyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NXTKRLCSQAIBFP-KMFMINBZSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-24-16(21)17(7-12-10-25-11-19-12)8-13-4-5-15(17)20(13)26(22,23)14-3-2-6-18-9-14/h2-3,6,9-11,13,15H,4-5,7-8H2,1H3/t13-,15+,17+/m1/s1.
What are the key properties of methyl (1S,2R,4R)-7-pyridin-3-ylsulfonyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2R,4R)-7-pyridin-3-ylsulfonyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R)-7-pyridin-3-ylsulfonyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 165426654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).