methyl 3-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoate

C15H22N2O5S2 — CID 9467537

IUPACmethyl 3-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C15H22N2O5S2/c1-22-14(19)7-8-16-13(18)11-12-5-6-15(23-12)24(20,21)17-9-3-2-4-10-17/h5-6H,2-4,7-11H2,1H3,(H,16,18)
InChIKeyYAMYUPZMGTUSLQ-UHFFFAOYSA-N
MW374.48 g/mol
LogP1.14
Rot. Bonds7

About methyl 3-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoate

methyl 3-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoate (PubChem CID 9467537) has the molecular formula C15H22N2O5S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl 3-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoate
PubChem CID9467537
Molecular FormulaC15H22N2O5S2
Molecular Weight374.48 g/mol
Exact Mass374.10
IUPAC Namemethyl 3-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C15H22N2O5S2/c1-22-14(19)7-8-16-13(18)11-12-5-6-15(23-12)24(20,21)17-9-3-2-4-10-17/h5-6H,2-4,7-11H2,1H3,(H,16,18)
InChIKeyYAMYUPZMGTUSLQ-UHFFFAOYSA-N
XLogP1.14
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoate (CID 9467537) is methyl 3-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoate is COC(=O)CCNC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1.
What is the InChIKey of methyl 3-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoate?
The InChIKey is YAMYUPZMGTUSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S2/c1-22-14(19)7-8-16-13(18)11-12-5-6-15(23-12)24(20,21)17-9-3-2-4-10-17/h5-6H,2-4,7-11H2,1H3,(H,16,18).
What are the key properties of methyl 3-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoate?
methyl 3-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoate has a molecular weight of 374.48 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]propanoate is sourced from PubChem (CID 9467537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).