4-fluoro-3-(phenoxymethyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-benzothiophene-2-carboxamide

C25H23FN4O2S — CID 55803871

IUPAC4-fluoro-3-(phenoxymethyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCCN(c2ncccn2)C1)c1sc2cccc(F)c2c1COc1ccccc1
InChIInChI=1S/C25H23FN4O2S/c26-20-10-4-11-21-22(20)19(16-32-18-8-2-1-3-9-18)23(33-21)24(31)29-17-7-5-14-30(15-17)25-27-12-6-13-28-25/h1-4,6,8-13,17H,5,7,14-16H2,(H,29,31)
InChIKeyKZFFXOXUKITXHO-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.81
Rot. Bonds6

About 4-fluoro-3-(phenoxymethyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-benzothiophene-2-carboxamide

4-fluoro-3-(phenoxymethyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-benzothiophene-2-carboxamide (PubChem CID 55803871) has the molecular formula C25H23FN4O2S and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-fluoro-3-(phenoxymethyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-(phenoxymethyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-benzothiophene-2-carboxamide
PubChem CID55803871
Molecular FormulaC25H23FN4O2S
Molecular Weight462.55 g/mol
Exact Mass462.15
IUPAC Name4-fluoro-3-(phenoxymethyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCCN(c2ncccn2)C1)c1sc2cccc(F)c2c1COc1ccccc1
InChIInChI=1S/C25H23FN4O2S/c26-20-10-4-11-21-22(20)19(16-32-18-8-2-1-3-9-18)23(33-21)24(31)29-17-7-5-14-30(15-17)25-27-12-6-13-28-25/h1-4,6,8-13,17H,5,7,14-16H2,(H,29,31)
InChIKeyKZFFXOXUKITXHO-UHFFFAOYSA-N
XLogP4.81
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(phenoxymethyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-(phenoxymethyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-benzothiophene-2-carboxamide (CID 55803871) is 4-fluoro-3-(phenoxymethyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-(phenoxymethyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-(phenoxymethyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-benzothiophene-2-carboxamide is O=C(NC1CCCN(c2ncccn2)C1)c1sc2cccc(F)c2c1COc1ccccc1.
What is the InChIKey of 4-fluoro-3-(phenoxymethyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is KZFFXOXUKITXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2S/c26-20-10-4-11-21-22(20)19(16-32-18-8-2-1-3-9-18)23(33-21)24(31)29-17-7-5-14-30(15-17)25-27-12-6-13-28-25/h1-4,6,8-13,17H,5,7,14-16H2,(H,29,31).
What are the key properties of 4-fluoro-3-(phenoxymethyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-benzothiophene-2-carboxamide?
4-fluoro-3-(phenoxymethyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(phenoxymethyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55803871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).