N-[(1R)-1-(1-adamantyl)propyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide

C23H31N3O2S — CID 124841976

IUPACN-[(1R)-1-(1-adamantyl)propyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCC[C@@H](NC(=O)CSc1nc2ccc(OC)cc2[nH]1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31N3O2S/c1-3-20(23-10-14-6-15(11-23)8-16(7-14)12-23)26-21(27)13-29-22-24-18-5-4-17(28-2)9-19(18)25-22/h4-5,9,14-16,20H,3,6-8,10-13H2,1-2H3,(H,24,25)(H,26,27)/t14?,15?,16?,20-,23?/m1/s1
InChIKeyBJKCESYSEYHAOV-FDBJDISXSA-N
MW413.59 g/mol
LogP4.77
Rot. Bonds7

About N-[(1R)-1-(1-adamantyl)propyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide

N-[(1R)-1-(1-adamantyl)propyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 124841976) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)propyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)propyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
PubChem CID124841976
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC NameN-[(1R)-1-(1-adamantyl)propyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCC[C@@H](NC(=O)CSc1nc2ccc(OC)cc2[nH]1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31N3O2S/c1-3-20(23-10-14-6-15(11-23)8-16(7-14)12-23)26-21(27)13-29-22-24-18-5-4-17(28-2)9-19(18)25-22/h4-5,9,14-16,20H,3,6-8,10-13H2,1-2H3,(H,24,25)(H,26,27)/t14?,15?,16?,20-,23?/m1/s1
InChIKeyBJKCESYSEYHAOV-FDBJDISXSA-N
XLogP4.77
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-(1-adamantyl)propyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-[3-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]adamantane-1-carboxamide
CID 2939124
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7225581
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 41023729
N-cyclopentyl-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 950856
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 78797335
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1348333
N-(2,3-dimethylcyclohexyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 4215024
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 51402050
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]benzamide
CID 728051
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 24526226

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)propyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)propyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 124841976) is N-[(1R)-1-(1-adamantyl)propyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)propyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)propyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is CC[C@@H](NC(=O)CSc1nc2ccc(OC)cc2[nH]1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)propyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The InChIKey is BJKCESYSEYHAOV-FDBJDISXSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-3-20(23-10-14-6-15(11-23)8-16(7-14)12-23)26-21(27)13-29-22-24-18-5-4-17(28-2)9-19(18)25-22/h4-5,9,14-16,20H,3,6-8,10-13H2,1-2H3,(H,24,25)(H,26,27)/t14?,15?,16?,20-,23?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)propyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
N-[(1R)-1-(1-adamantyl)propyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 413.59 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)propyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 124841976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).