N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2-methoxyacetamide

C16H27N3O2S — CID 91920972

IUPACN-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1CCN(Cc2cccs2)C[C@H]1N(C)C
InChIInChI=1S/C16H27N3O2S/c1-18(2)15-11-19(10-14-5-4-8-22-14)7-6-13(15)9-17-16(20)12-21-3/h4-5,8,13,15H,6-7,9-12H2,1-3H3,(H,17,20)/t13-,15-/m1/s1
InChIKeyPNBRTLYPJOJTJJ-UKRRQHHQSA-N
MW325.48 g/mol
LogP1.26
Rot. Bonds7

About N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2-methoxyacetamide

N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2-methoxyacetamide (PubChem CID 91920972) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2-methoxyacetamide
PubChem CID91920972
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC NameN-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1CCN(Cc2cccs2)C[C@H]1N(C)C
InChIInChI=1S/C16H27N3O2S/c1-18(2)15-11-19(10-14-5-4-8-22-14)7-6-13(15)9-17-16(20)12-21-3/h4-5,8,13,15H,6-7,9-12H2,1-3H3,(H,17,20)/t13-,15-/m1/s1
InChIKeyPNBRTLYPJOJTJJ-UKRRQHHQSA-N
XLogP1.26
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2-methoxyacetamide (CID 91920972) is N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1CCN(Cc2cccs2)C[C@H]1N(C)C.
What is the InChIKey of N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2-methoxyacetamide?
The InChIKey is PNBRTLYPJOJTJJ-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-18(2)15-11-19(10-14-5-4-8-22-14)7-6-13(15)9-17-16(20)12-21-3/h4-5,8,13,15H,6-7,9-12H2,1-3H3,(H,17,20)/t13-,15-/m1/s1.
What are the key properties of N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2-methoxyacetamide?
N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2-methoxyacetamide has a molecular weight of 325.48 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-3-(dimethylamino)-1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 91920972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).