1-[4-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone

C18H28N2O4S — CID 72880941

IUPAC1-[4-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCOCCN(C)C[C@H]1C[C@H](CO)CN(C(=O)c2csc(C(C)=O)c2)C1
InChIInChI=1S/C18H28N2O4S/c1-13(22)17-7-16(12-25-17)18(23)20-9-14(6-15(10-20)11-21)8-19(2)4-5-24-3/h7,12,14-15,21H,4-6,8-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyBAEGBDQDAMVWDY-CABCVRRESA-N
MW368.50 g/mol
LogP1.60
Rot. Bonds8

About 1-[4-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone

1-[4-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 72880941) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[4-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID72880941
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name1-[4-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCOCCN(C)C[C@H]1C[C@H](CO)CN(C(=O)c2csc(C(C)=O)c2)C1
InChIInChI=1S/C18H28N2O4S/c1-13(22)17-7-16(12-25-17)18(23)20-9-14(6-15(10-20)11-21)8-19(2)4-5-24-3/h7,12,14-15,21H,4-6,8-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyBAEGBDQDAMVWDY-CABCVRRESA-N
XLogP1.60
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone (CID 72880941) is 1-[4-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone is COCCN(C)C[C@H]1C[C@H](CO)CN(C(=O)c2csc(C(C)=O)c2)C1.
What is the InChIKey of 1-[4-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is BAEGBDQDAMVWDY-CABCVRRESA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-13(22)17-7-16(12-25-17)18(23)20-9-14(6-15(10-20)11-21)8-19(2)4-5-24-3/h7,12,14-15,21H,4-6,8-11H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of 1-[4-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone?
1-[4-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 368.50 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidine-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 72880941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).