2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide

C21H23N3O3S — CID 92878295

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide
SMILESCC[C@H](NC(=O)CSc1nc2ccccc2[nH]1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H23N3O3S/c1-2-15(14-8-9-18-19(12-14)27-11-5-10-26-18)22-20(25)13-28-21-23-16-6-3-4-7-17(16)24-21/h3-4,6-9,12,15H,2,5,10-11,13H2,1H3,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyRZSDXNMUIYNGIM-HNNXBMFYSA-N
MW397.50 g/mol
LogP4.08
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide (PubChem CID 92878295) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide
PubChem CID92878295
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide
SMILESCC[C@H](NC(=O)CSc1nc2ccccc2[nH]1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H23N3O3S/c1-2-15(14-8-9-18-19(12-14)27-11-5-10-26-18)22-20(25)13-28-21-23-16-6-3-4-7-17(16)24-21/h3-4,6-9,12,15H,2,5,10-11,13H2,1H3,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyRZSDXNMUIYNGIM-HNNXBMFYSA-N
XLogP4.08
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 25371869
2-(4-amino-6-oxo-1H-pyrimidin-2-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide
CID 135992534
2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 40709779
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7755963
2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 7756214
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 91821578
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2,2-diphenylacetamide
CID 60538414
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide
CID 71843424
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 71827898
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide
CID 55951268
3-(1H-benzimidazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]propanamide
CID 42926832

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide (CID 92878295) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide is CC[C@H](NC(=O)CSc1nc2ccccc2[nH]1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide?
The InChIKey is RZSDXNMUIYNGIM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-2-15(14-8-9-18-19(12-14)27-11-5-10-26-18)22-20(25)13-28-21-23-16-6-3-4-7-17(16)24-21/h3-4,6-9,12,15H,2,5,10-11,13H2,1H3,(H,22,25)(H,23,24)/t15-/m0/s1.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide has a molecular weight of 397.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]acetamide is sourced from PubChem (CID 92878295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).