methyl 3-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate

C21H26FN3O5S2 — CID 16875718

IUPACmethyl 3-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCC(C(N)=O)(N2CCCCC2)CC1
InChIInChI=1S/C21H26FN3O5S2/c1-30-19(26)17-18(16-14(22)6-5-7-15(16)31-17)32(28,29)25-12-8-21(9-13-25,20(23)27)24-10-3-2-4-11-24/h5-7H,2-4,8-13H2,1H3,(H2,23,27)
InChIKeyCADGYSVKARJBNT-UHFFFAOYSA-N
MW483.59 g/mol
LogP2.32
Rot. Bonds5

About methyl 3-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate

methyl 3-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 16875718) has the molecular formula C21H26FN3O5S2 and a molecular weight of 483.59 g/mol. Its IUPAC name is methyl 3-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID16875718
Molecular FormulaC21H26FN3O5S2
Molecular Weight483.59 g/mol
Exact Mass483.13
IUPAC Namemethyl 3-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCC(C(N)=O)(N2CCCCC2)CC1
InChIInChI=1S/C21H26FN3O5S2/c1-30-19(26)17-18(16-14(22)6-5-7-15(16)31-17)32(28,29)25-12-8-21(9-13-25,20(23)27)24-10-3-2-4-11-24/h5-7H,2-4,8-13H2,1H3,(H2,23,27)
InChIKeyCADGYSVKARJBNT-UHFFFAOYSA-N
XLogP2.32
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate (CID 16875718) is methyl 3-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCC(C(N)=O)(N2CCCCC2)CC1.
What is the InChIKey of methyl 3-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is CADGYSVKARJBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5S2/c1-30-19(26)17-18(16-14(22)6-5-7-15(16)31-17)32(28,29)25-12-8-21(9-13-25,20(23)27)24-10-3-2-4-11-24/h5-7H,2-4,8-13H2,1H3,(H2,23,27).
What are the key properties of methyl 3-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate?
methyl 3-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16875718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).