3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2-methylphenyl)methyl]-1-benzofuran-2-carboxamide

C21H20N2O2S2 — CID 9092933

IUPAC3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2-methylphenyl)methyl]-1-benzofuran-2-carboxamide
SMILESCc1ccccc1CNC(=O)c1oc2ccccc2c1CSC1=NCCS1
InChIInChI=1S/C21H20N2O2S2/c1-14-6-2-3-7-15(14)12-23-20(24)19-17(13-27-21-22-10-11-26-21)16-8-4-5-9-18(16)25-19/h2-9H,10-13H2,1H3,(H,23,24)
InChIKeyJVCOHTGXBMWVRT-UHFFFAOYSA-N
MW396.54 g/mol
LogP5.01
Rot. Bonds5

About 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2-methylphenyl)methyl]-1-benzofuran-2-carboxamide

3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2-methylphenyl)methyl]-1-benzofuran-2-carboxamide (PubChem CID 9092933) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2-methylphenyl)methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2-methylphenyl)methyl]-1-benzofuran-2-carboxamide
PubChem CID9092933
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC Name3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2-methylphenyl)methyl]-1-benzofuran-2-carboxamide
SMILESCc1ccccc1CNC(=O)c1oc2ccccc2c1CSC1=NCCS1
InChIInChI=1S/C21H20N2O2S2/c1-14-6-2-3-7-15(14)12-23-20(24)19-17(13-27-21-22-10-11-26-21)16-8-4-5-9-18(16)25-19/h2-9H,10-13H2,1H3,(H,23,24)
InChIKeyJVCOHTGXBMWVRT-UHFFFAOYSA-N
XLogP5.01
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-methylphenyl)-1-benzofuran-2-carboxamide
CID 8871580
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2461594
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-(3-fluoro-4-methylphenyl)-1-benzofuran-2-carboxamide
CID 9081067
N-(3-chloro-4-methylphenyl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 8762051
N-(2,3-dihydro-1H-inden-5-yl)-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 8920919
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[(2-propoxy-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide
CID 52815216
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 86977795
N-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 18281785
N-(cyclopropylmethyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 30752511
N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 110902400
N-(1H-pyrazol-5-ylmethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 47082031
N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120831036

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2-methylphenyl)methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2-methylphenyl)methyl]-1-benzofuran-2-carboxamide (CID 9092933) is 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2-methylphenyl)methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2-methylphenyl)methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2-methylphenyl)methyl]-1-benzofuran-2-carboxamide is Cc1ccccc1CNC(=O)c1oc2ccccc2c1CSC1=NCCS1.
What is the InChIKey of 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2-methylphenyl)methyl]-1-benzofuran-2-carboxamide?
The InChIKey is JVCOHTGXBMWVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-14-6-2-3-7-15(14)12-23-20(24)19-17(13-27-21-22-10-11-26-21)16-8-4-5-9-18(16)25-19/h2-9H,10-13H2,1H3,(H,23,24).
What are the key properties of 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2-methylphenyl)methyl]-1-benzofuran-2-carboxamide?
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2-methylphenyl)methyl]-1-benzofuran-2-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-N-[(2-methylphenyl)methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 9092933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).