3-[(4-fluorophenyl)sulfanylmethyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide

C22H23FN2O2S — CID 119460774

IUPAC3-[(4-fluorophenyl)sulfanylmethyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NCC1CCCNC1)c1oc2ccccc2c1CSc1ccc(F)cc1
InChIInChI=1S/C22H23FN2O2S/c23-16-7-9-17(10-8-16)28-14-19-18-5-1-2-6-20(18)27-21(19)22(26)25-13-15-4-3-11-24-12-15/h1-2,5-10,15,24H,3-4,11-14H2,(H,25,26)
InChIKeyIBIRFESWADGJKD-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.59
Rot. Bonds6

About 3-[(4-fluorophenyl)sulfanylmethyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide

3-[(4-fluorophenyl)sulfanylmethyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 119460774) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfanylmethyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfanylmethyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide
PubChem CID119460774
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC Name3-[(4-fluorophenyl)sulfanylmethyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NCC1CCCNC1)c1oc2ccccc2c1CSc1ccc(F)cc1
InChIInChI=1S/C22H23FN2O2S/c23-16-7-9-17(10-8-16)28-14-19-18-5-1-2-6-20(18)27-21(19)22(26)25-13-15-4-3-11-24-12-15/h1-2,5-10,15,24H,3-4,11-14H2,(H,25,26)
InChIKeyIBIRFESWADGJKD-UHFFFAOYSA-N
XLogP4.59
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(dimethylamino)methyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide;dihydrochloride
CID 119462752
3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120600262
3-[(2-fluorophenyl)sulfanylmethyl]-N-piperidin-3-yl-1-benzofuran-2-carboxamide;hydrochloride
CID 119428507
3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119514043
4-fluoro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462898
4-(phenylsulfanylmethyl)-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119464249
2-(4-fluorobenzoyl)-N-(piperidin-3-ylmethyl)benzamide
CID 119460024
N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119461032
N-(cyclopropylmethyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 30752511
5-chloro-3-methyl-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119461945
3-[(dimethylamino)methyl]-N-piperidin-3-yl-1-benzofuran-2-carboxamide
CID 119427274
4-oxo-N-(piperidin-3-ylmethyl)-3H-phthalazine-1-carboxamide
CID 71564585

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfanylmethyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-[(4-fluorophenyl)sulfanylmethyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide (CID 119460774) is 3-[(4-fluorophenyl)sulfanylmethyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfanylmethyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-[(4-fluorophenyl)sulfanylmethyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide is O=C(NCC1CCCNC1)c1oc2ccccc2c1CSc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)sulfanylmethyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is IBIRFESWADGJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c23-16-7-9-17(10-8-16)28-14-19-18-5-1-2-6-20(18)27-21(19)22(26)25-13-15-4-3-11-24-12-15/h1-2,5-10,15,24H,3-4,11-14H2,(H,25,26).
What are the key properties of 3-[(4-fluorophenyl)sulfanylmethyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide?
3-[(4-fluorophenyl)sulfanylmethyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 398.50 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfanylmethyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 119460774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).