N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

C20H24N2O2S2 — CID 119654016

IUPACN-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESCN(CC(C)(C)CN)C(=O)c1oc2ccccc2c1CSc1cccs1
InChIInChI=1S/C20H24N2O2S2/c1-20(2,12-21)13-22(3)19(23)18-15(11-26-17-9-6-10-25-17)14-7-4-5-8-16(14)24-18/h4-10H,11-13,21H2,1-3H3
InChIKeyCACHVFYJUQFCMT-UHFFFAOYSA-N
MW388.56 g/mol
LogP4.84
Rot. Bonds7

About N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 119654016) has the molecular formula C20H24N2O2S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
PubChem CID119654016
Molecular FormulaC20H24N2O2S2
Molecular Weight388.56 g/mol
Exact Mass388.13
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESCN(CC(C)(C)CN)C(=O)c1oc2ccccc2c1CSc1cccs1
InChIInChI=1S/C20H24N2O2S2/c1-20(2,12-21)13-22(3)19(23)18-15(11-26-17-9-6-10-25-17)14-7-4-5-8-16(14)24-18/h4-10H,11-13,21H2,1-3H3
InChIKeyCACHVFYJUQFCMT-UHFFFAOYSA-N
XLogP4.84
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 56510240
N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119656949
N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120831036
N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 119614460
N-(1H-pyrazol-5-ylmethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 47082031
N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119614459
[4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 119561189
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 86948705
(3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 119577819
1,4-diazepan-1-yl-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 119415677
N-(oxolan-3-yl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 75431650
N-butyl-N-methyl-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 32903669

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (CID 119654016) is N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is CN(CC(C)(C)CN)C(=O)c1oc2ccccc2c1CSc1cccs1.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is CACHVFYJUQFCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S2/c1-20(2,12-21)13-22(3)19(23)18-15(11-26-17-9-6-10-25-17)14-7-4-5-8-16(14)24-18/h4-10H,11-13,21H2,1-3H3.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 388.56 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 119654016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).