N-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide

C17H23N3OS2 — CID 96558071

IUPACN-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide
SMILESO=C(CCCC[C@H]1CCSS1)NCCn1cnc2ccccc21
InChIInChI=1S/C17H23N3OS2/c21-17(8-4-1-5-14-9-12-22-23-14)18-10-11-20-13-19-15-6-2-3-7-16(15)20/h2-3,6-7,13-14H,1,4-5,8-12H2,(H,18,21)/t14-/m0/s1
InChIKeyVJTDRROBRMNLQI-AWEZNQCLSA-N
MW349.53 g/mol
LogP3.87
Rot. Bonds8

About N-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide

N-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide (PubChem CID 96558071) has the molecular formula C17H23N3OS2 and a molecular weight of 349.53 g/mol. Its IUPAC name is N-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide.

Molecular Properties

Compound NameN-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide
PubChem CID96558071
Molecular FormulaC17H23N3OS2
Molecular Weight349.53 g/mol
Exact Mass349.13
IUPAC NameN-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide
SMILESO=C(CCCC[C@H]1CCSS1)NCCn1cnc2ccccc21
InChIInChI=1S/C17H23N3OS2/c21-17(8-4-1-5-14-9-12-22-23-14)18-10-11-20-13-19-15-6-2-3-7-16(15)20/h2-3,6-7,13-14H,1,4-5,8-12H2,(H,18,21)/t14-/m0/s1
InChIKeyVJTDRROBRMNLQI-AWEZNQCLSA-N
XLogP3.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(benzimidazol-1-yl)ethyl]butanamide
CID 47404733
N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679
3-(benzimidazol-1-yl)-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride
CID 119619800
N-[2-(benzimidazol-1-yl)ethylcarbamoyl]pentanamide
CID 3042276
N-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide
CID 24644798
5-(dithiolan-3-yl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]pentanamide
CID 11316712
N-[2-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]ethyl]-2-hydroxybenzamide
CID 87272371
N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide
CID 97489011
5-(dithiolan-3-yl)-N-iodopentanamide
CID 90260241
N-[2-(benzimidazol-1-yl)ethyl]-2-(4-fluorophenyl)acetamide
CID 47929228
3-(benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 36838359
1-[2-(benzimidazol-1-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122001859

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide?
The IUPAC name of N-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide (CID 96558071) is N-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide.
What is the SMILES notation for N-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide?
The canonical SMILES for N-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide is O=C(CCCC[C@H]1CCSS1)NCCn1cnc2ccccc21.
What is the InChIKey of N-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide?
The InChIKey is VJTDRROBRMNLQI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3OS2/c21-17(8-4-1-5-14-9-12-22-23-14)18-10-11-20-13-19-15-6-2-3-7-16(15)20/h2-3,6-7,13-14H,1,4-5,8-12H2,(H,18,21)/t14-/m0/s1.
What are the key properties of N-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide?
N-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide has a molecular weight of 349.53 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide is sourced from PubChem (CID 96558071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).