(1R,2R,4R)-N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C16H24N2O2S — CID 98787782

IUPAC(1R,2R,4R)-N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(C)CCN(Cc1cccs1)C(=O)[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C16H24N2O2S/c1-17(2)7-8-18(11-13-4-3-9-21-13)16(19)14-10-12-5-6-15(14)20-12/h3-4,9,12,14-15H,5-8,10-11H2,1-2H3/t12-,14-,15-/m1/s1
InChIKeyLVYCVYICXRRRJU-BPLDGKMQSA-N
MW308.45 g/mol
LogP2.21
Rot. Bonds6

About (1R,2R,4R)-N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4R)-N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98787782) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (1R,2R,4R)-N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98787782
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(1R,2R,4R)-N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(C)CCN(Cc1cccs1)C(=O)[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C16H24N2O2S/c1-17(2)7-8-18(11-13-4-3-9-21-13)16(19)14-10-12-5-6-15(14)20-12/h3-4,9,12,14-15H,5-8,10-11H2,1-2H3/t12-,14-,15-/m1/s1
InChIKeyLVYCVYICXRRRJU-BPLDGKMQSA-N
XLogP2.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 97060713
N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)oxolane-3-carboxamide
CID 71974354
N-ethyl-2-methyl-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 79389328
2-[2-methoxyethyl(thiophen-2-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978324
2-[methyl(2-thiophen-2-ylethyl)amino]cyclobutane-1-carboxylic acid
CID 80996502
2-amino-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
CID 64823784
N-[2-(dimethylamino)ethyl]-2-(1-hydroxycyclohexyl)-N-(thiophen-2-ylmethyl)acetamide
CID 111969892
N-[2-(dimethylamino)ethyl]-N-ethyl-3-thiophen-2-ylpropanamide
CID 70852374
2-[methyl(thiophen-2-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43396486
(1R,2R,4R)-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124859670
2-[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]acetic acid
CID 107425908
4-amino-N-methyl-N-(thiophen-2-ylmethyl)cyclohexane-1-carboxamide
CID 54928756

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 98787782) is (1R,2R,4R)-N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is CN(C)CCN(Cc1cccs1)C(=O)[C@@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,4R)-N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is LVYCVYICXRRRJU-BPLDGKMQSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-17(2)7-8-18(11-13-4-3-9-21-13)16(19)14-10-12-5-6-15(14)20-12/h3-4,9,12,14-15H,5-8,10-11H2,1-2H3/t12-,14-,15-/m1/s1.
What are the key properties of (1R,2R,4R)-N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4R)-N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 308.45 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-[2-(dimethylamino)ethyl]-N-(thiophen-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98787782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).