N-[1-(1-benzofuran-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

C22H20N2O2S2 — CID 46512574

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)NC(C)c2cc3ccccc3o2)cs1
InChIInChI=1S/C22H20N2O2S2/c1-14(20-11-16-7-3-5-9-19(16)26-20)23-22(25)18-8-4-6-10-21(18)28-13-17-12-27-15(2)24-17/h3-12,14H,13H2,1-2H3,(H,23,25)
InChIKeyJIXBIHFTZDTKEY-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.98
Rot. Bonds6

About N-[1-(1-benzofuran-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

N-[1-(1-benzofuran-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 46512574) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
PubChem CID46512574
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)NC(C)c2cc3ccccc3o2)cs1
InChIInChI=1S/C22H20N2O2S2/c1-14(20-11-16-7-3-5-9-19(16)26-20)23-22(25)18-8-4-6-10-21(18)28-13-17-12-27-15(2)24-17/h3-12,14H,13H2,1-2H3,(H,23,25)
InChIKeyJIXBIHFTZDTKEY-UHFFFAOYSA-N
XLogP5.98
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-benzofuran-2-yl)ethyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
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N-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
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2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide
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N-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
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N-[2-(methylamino)propyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 120826597
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CID 119665034
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-fluorobenzamide
CID 9367947
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)benzamide
CID 51339938
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960
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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 46512574) is N-[1-(1-benzofuran-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is Cc1nc(CSc2ccccc2C(=O)NC(C)c2cc3ccccc3o2)cs1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is JIXBIHFTZDTKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-14(20-11-16-7-3-5-9-19(16)26-20)23-22(25)18-8-4-6-10-21(18)28-13-17-12-27-15(2)24-17/h3-12,14H,13H2,1-2H3,(H,23,25).
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
N-[1-(1-benzofuran-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 408.55 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 46512574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).