2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetic acid

C19H30N2O3S — CID 25312587

IUPAC2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetic acid
SMILESCCN(CC)CC[C@H]1CN(C(=O)Cc2cccs2)CC[C@H]1CC(=O)O
InChIInChI=1S/C19H30N2O3S/c1-3-20(4-2)9-7-16-14-21(10-8-15(16)12-19(23)24)18(22)13-17-6-5-11-25-17/h5-6,11,15-16H,3-4,7-10,12-14H2,1-2H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyJVTBMEVUFOJZKY-HOTGVXAUSA-N
MW366.53 g/mol
LogP2.96
Rot. Bonds9

About 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetic acid (PubChem CID 25312587) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetic acid
PubChem CID25312587
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetic acid
SMILESCCN(CC)CC[C@H]1CN(C(=O)Cc2cccs2)CC[C@H]1CC(=O)O
InChIInChI=1S/C19H30N2O3S/c1-3-20(4-2)9-7-16-14-21(10-8-15(16)12-19(23)24)18(22)13-17-6-5-11-25-17/h5-6,11,15-16H,3-4,7-10,12-14H2,1-2H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyJVTBMEVUFOJZKY-HOTGVXAUSA-N
XLogP2.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetic acid (CID 25312587) is 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetic acid is CCN(CC)CC[C@H]1CN(C(=O)Cc2cccs2)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetic acid?
The InChIKey is JVTBMEVUFOJZKY-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-3-20(4-2)9-7-16-14-21(10-8-15(16)12-19(23)24)18(22)13-17-6-5-11-25-17/h5-6,11,15-16H,3-4,7-10,12-14H2,1-2H3,(H,23,24)/t15-,16-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetic acid has a molecular weight of 366.53 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 25312587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).