2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(4-bromophenyl)methyl]-N-methylacetamide

C19H20BrN3OS — CID 78768440

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(4-bromophenyl)methyl]-N-methylacetamide
SMILESCC(SCC(=O)N(C)Cc1ccc(Br)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H20BrN3OS/c1-13(19-21-16-5-3-4-6-17(16)22-19)25-12-18(24)23(2)11-14-7-9-15(20)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,21,22)
InChIKeyKSMZXNCQUHYPLS-UHFFFAOYSA-N
MW418.36 g/mol
LogP4.78
Rot. Bonds6

About 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(4-bromophenyl)methyl]-N-methylacetamide

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(4-bromophenyl)methyl]-N-methylacetamide (PubChem CID 78768440) has the molecular formula C19H20BrN3OS and a molecular weight of 418.36 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(4-bromophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(4-bromophenyl)methyl]-N-methylacetamide
PubChem CID78768440
Molecular FormulaC19H20BrN3OS
Molecular Weight418.36 g/mol
Exact Mass417.05
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(4-bromophenyl)methyl]-N-methylacetamide
SMILESCC(SCC(=O)N(C)Cc1ccc(Br)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H20BrN3OS/c1-13(19-21-16-5-3-4-6-17(16)22-19)25-12-18(24)23(2)11-14-7-9-15(20)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,21,22)
InChIKeyKSMZXNCQUHYPLS-UHFFFAOYSA-N
XLogP4.78
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 78768628
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 86907323
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(3-bromophenyl)acetamide
CID 8713855
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 78891200
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-bromophenyl)acetamide
CID 18116415
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 16539636
(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
CID 119369735
N-[(4-bromophenyl)methyl]-N-methyl-2-(2-methylphenyl)sulfanylacetamide
CID 112790122
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
CID 78806733
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 84830739
2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-ethylacetamide
CID 78815916
2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide
CID 9260769

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(4-bromophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(4-bromophenyl)methyl]-N-methylacetamide (CID 78768440) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(4-bromophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(4-bromophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(4-bromophenyl)methyl]-N-methylacetamide is CC(SCC(=O)N(C)Cc1ccc(Br)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(4-bromophenyl)methyl]-N-methylacetamide?
The InChIKey is KSMZXNCQUHYPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3OS/c1-13(19-21-16-5-3-4-6-17(16)22-19)25-12-18(24)23(2)11-14-7-9-15(20)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(4-bromophenyl)methyl]-N-methylacetamide?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(4-bromophenyl)methyl]-N-methylacetamide has a molecular weight of 418.36 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(4-bromophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 78768440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).