N-[(3R,4S)-3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;hydrochloride

C21H29ClN2OS — CID 91864482

IUPACN-[(3R,4S)-3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;hydrochloride
SMILESCCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2cccs2)C[C@H]1C.Cl
InChIInChI=1S/C21H28N2OS.ClH/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19;/h4-10,15,17,20H,3,11-14,16H2,1-2H3;1H/t17-,20+;/m1./s1
InChIKeyBZESOWZMHVTLLQ-XLCHORMMSA-N
MW393.00 g/mol
LogP4.87
Rot. Bonds6

About N-[(3R,4S)-3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;hydrochloride

N-[(3R,4S)-3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;hydrochloride (PubChem CID 91864482) has the molecular formula C21H29ClN2OS and a molecular weight of 393.00 g/mol. Its IUPAC name is N-[(3R,4S)-3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,4S)-3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;hydrochloride
PubChem CID91864482
Molecular FormulaC21H29ClN2OS
Molecular Weight393.00 g/mol
Exact Mass392.17
IUPAC NameN-[(3R,4S)-3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;hydrochloride
SMILESCCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2cccs2)C[C@H]1C.Cl
InChIInChI=1S/C21H28N2OS.ClH/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19;/h4-10,15,17,20H,3,11-14,16H2,1-2H3;1H/t17-,20+;/m1./s1
InChIKeyBZESOWZMHVTLLQ-XLCHORMMSA-N
XLogP4.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.00
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;hydrochloride?
The IUPAC name of N-[(3R,4S)-3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;hydrochloride (CID 91864482) is N-[(3R,4S)-3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;hydrochloride.
What is the SMILES notation for N-[(3R,4S)-3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;hydrochloride?
The canonical SMILES for N-[(3R,4S)-3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;hydrochloride is CCC(=O)N(c1ccccc1)[C@H]1CCN(CCc2cccs2)C[C@H]1C.Cl.
What is the InChIKey of N-[(3R,4S)-3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;hydrochloride?
The InChIKey is BZESOWZMHVTLLQ-XLCHORMMSA-N. The full InChI is InChI=1S/C21H28N2OS.ClH/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19;/h4-10,15,17,20H,3,11-14,16H2,1-2H3;1H/t17-,20+;/m1./s1.
What are the key properties of N-[(3R,4S)-3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;hydrochloride?
N-[(3R,4S)-3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;hydrochloride has a molecular weight of 393.00 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;hydrochloride is sourced from PubChem (CID 91864482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).