2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide

C25H26N4O2S — CID 55717842

IUPAC2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)NC(C)c1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C25H26N4O2S/c1-18(20-9-11-21(12-10-20)31-16-19-6-5-13-26-14-19)27-25(30)15-29-23-8-4-3-7-22(23)28-24(29)17-32-2/h3-14,18H,15-17H2,1-2H3,(H,27,30)
InChIKeyGPGRFXLBLORVLA-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.75
Rot. Bonds9

About 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide

2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide (PubChem CID 55717842) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide
PubChem CID55717842
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)NC(C)c1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C25H26N4O2S/c1-18(20-9-11-21(12-10-20)31-16-19-6-5-13-26-14-19)27-25(30)15-29-23-8-4-3-7-22(23)28-24(29)17-32-2/h3-14,18H,15-17H2,1-2H3,(H,27,30)
InChIKeyGPGRFXLBLORVLA-UHFFFAOYSA-N
XLogP4.75
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(phenoxymethyl)benzimidazol-1-yl]-N-[(1S)-1-pyridin-3-ylethyl]acetamide
CID 25346259
2-(2-oxo-1-pyridinyl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide
CID 46470469
2-(3,5-dimethylpyrazol-1-yl)-N-[(1R)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide
CID 51943853
methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate
CID 60609912
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]propanamide
CID 55693153
2-[2-(methoxymethyl)benzimidazol-1-yl]-N-(1-phenylethyl)acetamide
CID 17028848
2-(2-phenylethoxy)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide
CID 86871872
N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55439114
(2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid
CID 119193827
2-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]-N-propan-2-ylacetamide
CID 17032004
N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-3-(pyrimidin-2-ylamino)propanamide
CID 55838629
2-propan-2-ylsulfanyl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide
CID 55967852

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide?
The IUPAC name of 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide (CID 55717842) is 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide is CSCc1nc2ccccc2n1CC(=O)NC(C)c1ccc(OCc2cccnc2)cc1.
What is the InChIKey of 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide?
The InChIKey is GPGRFXLBLORVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-18(20-9-11-21(12-10-20)31-16-19-6-5-13-26-14-19)27-25(30)15-29-23-8-4-3-7-22(23)28-24(29)17-32-2/h3-14,18H,15-17H2,1-2H3,(H,27,30).
What are the key properties of 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide?
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide has a molecular weight of 446.58 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 55717842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).