N-[2-(1-adamantyloxy)ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide

C21H27N3O2S — CID 7326937

IUPACN-[2-(1-adamantyloxy)ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)NCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N3O2S/c25-19(13-27-20-23-17-3-1-2-4-18(17)24-20)22-5-6-26-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16H,5-13H2,(H,22,25)(H,23,24)
InChIKeyWUOFSMKPJKNOCZ-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.76
Rot. Bonds7

About N-[2-(1-adamantyloxy)ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide

N-[2-(1-adamantyloxy)ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide (PubChem CID 7326937) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[2-(1-adamantyloxy)ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-(1-adamantyloxy)ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
PubChem CID7326937
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-[2-(1-adamantyloxy)ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)NCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N3O2S/c25-19(13-27-20-23-17-3-1-2-4-18(17)24-20)22-5-6-26-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16H,5-13H2,(H,22,25)(H,23,24)
InChIKeyWUOFSMKPJKNOCZ-UHFFFAOYSA-N
XLogP3.76
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-adamantylmethyl)-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
CID 3498003
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide
CID 4520418
N-(1H-benzimidazol-2-ylmethyl)-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
CID 21008859
1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone
CID 7305609
2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide
CID 139687902
2-(1H-benzimidazol-2-ylsulfanyl)-N-(cyclohexylideneamino)acetamide
CID 680651
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7755963
N-[3-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]adamantane-1-carboxamide
CID 2939124
2-(1H-benzimidazol-2-ylsulfanyl)-1-cyclohexylethanone
CID 113341185
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-tert-butylphenyl)acetamide
CID 2387242
N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]pyridine-4-carbohydrazide
CID 4690916
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 40551077

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyloxy)ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-[2-(1-adamantyloxy)ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide (CID 7326937) is N-[2-(1-adamantyloxy)ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-(1-adamantyloxy)ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-(1-adamantyloxy)ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide is O=C(CSc1nc2ccccc2[nH]1)NCCOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(1-adamantyloxy)ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide?
The InChIKey is WUOFSMKPJKNOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c25-19(13-27-20-23-17-3-1-2-4-18(17)24-20)22-5-6-26-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16H,5-13H2,(H,22,25)(H,23,24).
What are the key properties of N-[2-(1-adamantyloxy)ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide?
N-[2-(1-adamantyloxy)ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide has a molecular weight of 385.53 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyloxy)ethyl]-2-(1H-benzimidazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 7326937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).