N-[(2-bromophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylacetamide

C18H18BrN3O2S — CID 42978401

IUPACN-[(2-bromophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylacetamide
SMILESCOc1ccc2nc(SCC(=O)N(C)Cc3ccccc3Br)[nH]c2c1
InChIInChI=1S/C18H18BrN3O2S/c1-22(10-12-5-3-4-6-14(12)19)17(23)11-25-18-20-15-8-7-13(24-2)9-16(15)21-18/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyUHMMLSHUWISYGU-UHFFFAOYSA-N
MW420.33 g/mol
LogP4.08
Rot. Bonds6

About N-[(2-bromophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylacetamide

N-[(2-bromophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylacetamide (PubChem CID 42978401) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylacetamide
PubChem CID42978401
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC NameN-[(2-bromophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylacetamide
SMILESCOc1ccc2nc(SCC(=O)N(C)Cc3ccccc3Br)[nH]c2c1
InChIInChI=1S/C18H18BrN3O2S/c1-22(10-12-5-3-4-6-14(12)19)17(23)11-25-18-20-15-8-7-13(24-2)9-16(15)21-18/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyUHMMLSHUWISYGU-UHFFFAOYSA-N
XLogP4.08
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2-bromophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylacetamide with MolForge

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Related Compounds

1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304
N-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 42069056
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone
CID 2858387
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]benzamide
CID 728051
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
6-methoxy-2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752045
N-(3-bromo-4-methylphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7225656
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1399536
N-(2-ethoxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2610679
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1348333
N-[(2-bromophenyl)methyl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 78780684
N-[4-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]phenyl]benzamide
CID 40672353

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylacetamide (CID 42978401) is N-[(2-bromophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylacetamide is COc1ccc2nc(SCC(=O)N(C)Cc3ccccc3Br)[nH]c2c1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylacetamide?
The InChIKey is UHMMLSHUWISYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c1-22(10-12-5-3-4-6-14(12)19)17(23)11-25-18-20-15-8-7-13(24-2)9-16(15)21-18/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of N-[(2-bromophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylacetamide?
N-[(2-bromophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylacetamide has a molecular weight of 420.33 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 42978401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).