5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide

C19H25N3O2S2 — CID 96544781

IUPAC5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide
SMILESO=C(CCCC[C@@H]1CCSS1)Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1
InChIInChI=1S/C19H25N3O2S2/c23-18(6-2-1-4-14-9-11-25-26-14)20-13-7-8-15-16(12-13)22-19(21-15)17-5-3-10-24-17/h7-8,12,14,17H,1-6,9-11H2,(H,20,23)(H,21,22)/t14-,17+/m1/s1
InChIKeyVTEPEJKQYXEPCH-PBHICJAKSA-N
MW391.56 g/mol
LogP5.07
Rot. Bonds7

About 5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide

5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide (PubChem CID 96544781) has the molecular formula C19H25N3O2S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide.

Molecular Properties

Compound Name5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide
PubChem CID96544781
Molecular FormulaC19H25N3O2S2
Molecular Weight391.56 g/mol
Exact Mass391.14
IUPAC Name5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide
SMILESO=C(CCCC[C@@H]1CCSS1)Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1
InChIInChI=1S/C19H25N3O2S2/c23-18(6-2-1-4-14-9-11-25-26-14)20-13-7-8-15-16(12-13)22-19(21-15)17-5-3-10-24-17/h7-8,12,14,17H,1-6,9-11H2,(H,20,23)(H,21,22)/t14-,17+/m1/s1
InChIKeyVTEPEJKQYXEPCH-PBHICJAKSA-N
XLogP5.07
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.07
H-Bond Donors ≤ 52
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

2-(cyclopropylmethylamino)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]acetamide
CID 119860392
3-(1,3-dioxoisoindol-2-yl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide
CID 47825937
N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119860413
4-amino-3-methoxy-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride
CID 120595805
5-(dithiolan-3-yl)-N-(4-oxo-3H-quinazolin-6-yl)pentanamide
CID 135639539
3-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide
CID 47825850
2-(4-chlorophenoxy)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]acetamide
CID 47826024
2-methyl-3-(methylamino)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide
CID 119860398
N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]-1H-pyrrole-2-carboxamide
CID 71936234
N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]piperidine-4-carboxamide;dihydrochloride
CID 119860353
2-(2-methoxyphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]acetamide
CID 47825848
(2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide
CID 119860394

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide?
The IUPAC name of 5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide (CID 96544781) is 5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide.
What is the SMILES notation for 5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide?
The canonical SMILES for 5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide is O=C(CCCC[C@@H]1CCSS1)Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1.
What is the InChIKey of 5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide?
The InChIKey is VTEPEJKQYXEPCH-PBHICJAKSA-N. The full InChI is InChI=1S/C19H25N3O2S2/c23-18(6-2-1-4-14-9-11-25-26-14)20-13-7-8-15-16(12-13)22-19(21-15)17-5-3-10-24-17/h7-8,12,14,17H,1-6,9-11H2,(H,20,23)(H,21,22)/t14-,17+/m1/s1.
What are the key properties of 5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide?
5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide has a molecular weight of 391.56 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-dithiolan-3-yl]-N-[2-[(2S)-oxolan-2-yl]-3H-benzimidazol-5-yl]pentanamide is sourced from PubChem (CID 96544781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).