3-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]thiophene-2-carboxamide

C23H26N4O3S2 — CID 47082565

IUPAC3-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]thiophene-2-carboxamide
SMILESCc1nccc(-c2cccc(NC(=O)c3sccc3S(=O)(=O)N3C(C)CCCC3C)c2)n1
InChIInChI=1S/C23H26N4O3S2/c1-15-6-4-7-16(2)27(15)32(29,30)21-11-13-31-22(21)23(28)26-19-9-5-8-18(14-19)20-10-12-24-17(3)25-20/h5,8-16H,4,6-7H2,1-3H3,(H,26,28)
InChIKeyMSNJVBOQIBXQDW-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.72
Rot. Bonds5

About 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]thiophene-2-carboxamide

3-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]thiophene-2-carboxamide (PubChem CID 47082565) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]thiophene-2-carboxamide
PubChem CID47082565
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC Name3-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]thiophene-2-carboxamide
SMILESCc1nccc(-c2cccc(NC(=O)c3sccc3S(=O)(=O)N3C(C)CCCC3C)c2)n1
InChIInChI=1S/C23H26N4O3S2/c1-15-6-4-7-16(2)27(15)32(29,30)21-11-13-31-22(21)23(28)26-19-9-5-8-18(14-19)20-10-12-24-17(3)25-20/h5,8-16H,4,6-7H2,1-3H3,(H,26,28)
InChIKeyMSNJVBOQIBXQDW-UHFFFAOYSA-N
XLogP4.72
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]thiophene-2-carboxamide (CID 47082565) is 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]thiophene-2-carboxamide is Cc1nccc(-c2cccc(NC(=O)c3sccc3S(=O)(=O)N3C(C)CCCC3C)c2)n1.
What is the InChIKey of 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]thiophene-2-carboxamide?
The InChIKey is MSNJVBOQIBXQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-15-6-4-7-16(2)27(15)32(29,30)21-11-13-31-22(21)23(28)26-19-9-5-8-18(14-19)20-10-12-24-17(3)25-20/h5,8-16H,4,6-7H2,1-3H3,(H,26,28).
What are the key properties of 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]thiophene-2-carboxamide?
3-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 470.62 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 47082565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).