2-[(1S,2R,4R)-2-[2-(dimethylamino)ethylcarbamoyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid

C17H26N4O3S — CID 169413546

IUPAC2-[(1S,2R,4R)-2-[2-(dimethylamino)ethylcarbamoyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid
SMILESCN(C)CCNC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2CC(=O)O
InChIInChI=1S/C17H26N4O3S/c1-20(2)6-5-18-16(24)17(7-12-10-25-11-19-12)8-13-3-4-14(17)21(13)9-15(22)23/h10-11,13-14H,3-9H2,1-2H3,(H,18,24)(H,22,23)/t13-,14+,17+/m1/s1
InChIKeyZRDGHXWWPURBFX-KEYYUXOJSA-N
MW366.49 g/mol
LogP0.67
Rot. Bonds8

About 2-[(1S,2R,4R)-2-[2-(dimethylamino)ethylcarbamoyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid

2-[(1S,2R,4R)-2-[2-(dimethylamino)ethylcarbamoyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid (PubChem CID 169413546) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[(1S,2R,4R)-2-[2-(dimethylamino)ethylcarbamoyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2R,4R)-2-[2-(dimethylamino)ethylcarbamoyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid
PubChem CID169413546
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name2-[(1S,2R,4R)-2-[2-(dimethylamino)ethylcarbamoyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid
SMILESCN(C)CCNC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2CC(=O)O
InChIInChI=1S/C17H26N4O3S/c1-20(2)6-5-18-16(24)17(7-12-10-25-11-19-12)8-13-3-4-14(17)21(13)9-15(22)23/h10-11,13-14H,3-9H2,1-2H3,(H,18,24)(H,22,23)/t13-,14+,17+/m1/s1
InChIKeyZRDGHXWWPURBFX-KEYYUXOJSA-N
XLogP0.67
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,2R,4R)-2-[2-(dimethylamino)ethylcarbamoyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid with MolForge

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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
(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
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-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-(pyridin-2-ylmethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165427633
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
2-[(1S,2S,4R)-2-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid
CID 170506998
(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
2-[(1S,2S,4R)-2-(3-methylbutyl)-2-(3-pyrazol-1-ylpropylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid
CID 169414385
N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 63038055

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4R)-2-[2-(dimethylamino)ethylcarbamoyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid?
The IUPAC name of 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) is 2-[(1S,2R,4R)-2-[2-(dimethylamino)ethylcarbamoyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2R,4R)-2-[2-(dimethylamino)ethylcarbamoyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid?
The canonical SMILES for 2-[(1S,2R,4R)-2-[2-(dimethylamino)ethylcarbamoyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid is CN(C)CCNC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2CC(=O)O.
What is the InChIKey of 2-[(1S,2R,4R)-2-[2-(dimethylamino)ethylcarbamoyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid?
The InChIKey is ZRDGHXWWPURBFX-KEYYUXOJSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-20(2)6-5-18-16(24)17(7-12-10-25-11-19-12)8-13-3-4-14(17)21(13)9-15(22)23/h10-11,13-14H,3-9H2,1-2H3,(H,18,24)(H,22,23)/t13-,14+,17+/m1/s1.
What are the key properties of 2-[(1S,2R,4R)-2-[2-(dimethylamino)ethylcarbamoyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid?
2-[(1S,2R,4R)-2-[2-(dimethylamino)ethylcarbamoyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid has a molecular weight of 366.49 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4R)-2-[2-(dimethylamino)ethylcarbamoyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]acetic acid is sourced from PubChem (CID 169413546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).