N-(4-aminocyclohexyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide;hydrochloride

C22H24ClFN2O2S — CID 119478417

IUPACN-(4-aminocyclohexyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide;hydrochloride
SMILESCl.NC1CCC(NC(=O)c2oc3ccccc3c2CSc2ccccc2F)CC1
InChIInChI=1S/C22H23FN2O2S.ClH/c23-18-6-2-4-8-20(18)28-13-17-16-5-1-3-7-19(16)27-21(17)22(26)25-15-11-9-14(24)10-12-15;/h1-8,14-15H,9-13,24H2,(H,25,26);1H
InChIKeyRAIWQOFEBAAKMW-UHFFFAOYSA-N
MW434.96 g/mol
LogP5.29
Rot. Bonds5

About N-(4-aminocyclohexyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide;hydrochloride

N-(4-aminocyclohexyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 119478417) has the molecular formula C22H24ClFN2O2S and a molecular weight of 434.96 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide;hydrochloride
PubChem CID119478417
Molecular FormulaC22H24ClFN2O2S
Molecular Weight434.96 g/mol
Exact Mass434.12
IUPAC NameN-(4-aminocyclohexyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide;hydrochloride
SMILESCl.NC1CCC(NC(=O)c2oc3ccccc3c2CSc2ccccc2F)CC1
InChIInChI=1S/C22H23FN2O2S.ClH/c23-18-6-2-4-8-20(18)28-13-17-16-5-1-3-7-19(16)27-21(17)22(26)25-15-11-9-14(24)10-12-15;/h1-8,14-15H,9-13,24H2,(H,25,26);1H
InChIKeyRAIWQOFEBAAKMW-UHFFFAOYSA-N
XLogP5.29
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.96
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-fluorophenyl)sulfanylmethyl]-N-piperidin-3-yl-1-benzofuran-2-carboxamide;hydrochloride
CID 119428507
N-(2-amino-1-cyclopropylethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 119617081
3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119514043
3-(cyclohexylsulfanylmethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 17476804
3-[(4-fluorophenyl)sulfanylmethyl]-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120600262
N-(4-hydroxycyclohexyl)-3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxamide
CID 110877068
N-(oxolan-3-yl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 75431650
3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 3962971
N-(4-aminocyclohexyl)-4-methyl-2-oxochromene-3-carboxamide;hydrochloride
CID 119477939
N-(4-aminocyclohexyl)-2-(2-fluorophenyl)acetamide
CID 43653105
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 46539657
N-(4-aminocyclohexyl)-4-methyl-2-oxochromene-3-carboxamide
CID 119477940

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide;hydrochloride?
The IUPAC name of N-(4-aminocyclohexyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide;hydrochloride (CID 119478417) is N-(4-aminocyclohexyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide;hydrochloride?
The canonical SMILES for N-(4-aminocyclohexyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide;hydrochloride is Cl.NC1CCC(NC(=O)c2oc3ccccc3c2CSc2ccccc2F)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide;hydrochloride?
The InChIKey is RAIWQOFEBAAKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S.ClH/c23-18-6-2-4-8-20(18)28-13-17-16-5-1-3-7-19(16)27-21(17)22(26)25-15-11-9-14(24)10-12-15;/h1-8,14-15H,9-13,24H2,(H,25,26);1H.
What are the key properties of N-(4-aminocyclohexyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide;hydrochloride?
N-(4-aminocyclohexyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 434.96 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 119478417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).