[3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone

C21H28N2O2S — CID 119485439

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone
SMILESNCC1CCN(C(=O)c2oc3ccccc3c2CSC2CCCCC2)C1
InChIInChI=1S/C21H28N2O2S/c22-12-15-10-11-23(13-15)21(24)20-18(14-26-16-6-2-1-3-7-16)17-8-4-5-9-19(17)25-20/h4-5,8-9,15-16H,1-3,6-7,10-14,22H2
InChIKeyUDBWXLKRHWWCLC-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.42
Rot. Bonds5

About [3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone

[3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone (PubChem CID 119485439) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone
PubChem CID119485439
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone
SMILESNCC1CCN(C(=O)c2oc3ccccc3c2CSC2CCCCC2)C1
InChIInChI=1S/C21H28N2O2S/c22-12-15-10-11-23(13-15)21(24)20-18(14-26-16-6-2-1-3-7-16)17-8-4-5-9-19(17)25-20/h4-5,8-9,15-16H,1-3,6-7,10-14,22H2
InChIKeyUDBWXLKRHWWCLC-UHFFFAOYSA-N
XLogP4.42
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 120806830
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78800205
[3-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 119487178
3-(cyclohexylsulfanylmethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 17476804
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride
CID 119412632
3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 27647896
(3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide
CID 97017396
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 8882741
3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 3962971
3-(cyclohexylsulfanylmethyl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7945777
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 27027908

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone (CID 119485439) is [3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone is NCC1CCN(C(=O)c2oc3ccccc3c2CSC2CCCCC2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone?
The InChIKey is UDBWXLKRHWWCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c22-12-15-10-11-23(13-15)21(24)20-18(14-26-16-6-2-1-3-7-16)17-8-4-5-9-19(17)25-20/h4-5,8-9,15-16H,1-3,6-7,10-14,22H2.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone has a molecular weight of 372.53 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 119485439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).