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

C17H29N3O2S — CID 91920952

IUPACN-[[(3S,4R)-3-(dimethylamino)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1CCN(Cc2sccc2C)C[C@H]1N(C)C
InChIInChI=1S/C17H29N3O2S/c1-13-6-8-23-16(13)11-20-7-5-14(15(10-20)19(2)3)9-18-17(21)12-22-4/h6,8,14-15H,5,7,9-12H2,1-4H3,(H,18,21)/t14-,15-/m1/s1
InChIKeyXMPFOIFBXWFDNX-HUUCEWRRSA-N
MW339.51 g/mol
LogP1.57
Rot. Bonds7

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

N-[[(3S,4R)-3-(dimethylamino)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide (PubChem CID 91920952) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is N-[[(3S,4R)-3-(dimethylamino)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(3S,4R)-3-(dimethylamino)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide
PubChem CID91920952
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC NameN-[[(3S,4R)-3-(dimethylamino)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1CCN(Cc2sccc2C)C[C@H]1N(C)C
InChIInChI=1S/C17H29N3O2S/c1-13-6-8-23-16(13)11-20-7-5-14(15(10-20)19(2)3)9-18-17(21)12-22-4/h6,8,14-15H,5,7,9-12H2,1-4H3,(H,18,21)/t14-,15-/m1/s1
InChIKeyXMPFOIFBXWFDNX-HUUCEWRRSA-N
XLogP1.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 51.57
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-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(3S,4R)-3-(dimethylamino)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide (CID 91920952) is N-[[(3S,4R)-3-(dimethylamino)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(3S,4R)-3-(dimethylamino)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(3S,4R)-3-(dimethylamino)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1CCN(Cc2sccc2C)C[C@H]1N(C)C.
What is the InChIKey of N-[[(3S,4R)-3-(dimethylamino)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide?
The InChIKey is XMPFOIFBXWFDNX-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-13-6-8-23-16(13)11-20-7-5-14(15(10-20)19(2)3)9-18-17(21)12-22-4/h6,8,14-15H,5,7,9-12H2,1-4H3,(H,18,21)/t14-,15-/m1/s1.
What are the key properties of N-[[(3S,4R)-3-(dimethylamino)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide?
N-[[(3S,4R)-3-(dimethylamino)-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide has a molecular weight of 339.51 g/mol, XLogP of 1.57, 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-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 91920952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).