5-[(3S)-dithiolan-3-yl]-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide

C19H23N3O2S2 — CID 95044689

IUPAC5-[(3S)-dithiolan-3-yl]-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide
SMILESCn1ccnc1C(=O)c1ccc(NC(=O)CCCC[C@H]2CCSS2)cc1
InChIInChI=1S/C19H23N3O2S2/c1-22-12-11-20-19(22)18(24)14-6-8-15(9-7-14)21-17(23)5-3-2-4-16-10-13-25-26-16/h6-9,11-12,16H,2-5,10,13H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyCUXBYBLGUAUTDY-INIZCTEOSA-N
MW389.55 g/mol
LogP4.30
Rot. Bonds8

About 5-[(3S)-dithiolan-3-yl]-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide

5-[(3S)-dithiolan-3-yl]-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide (PubChem CID 95044689) has the molecular formula C19H23N3O2S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is 5-[(3S)-dithiolan-3-yl]-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide.

Molecular Properties

Compound Name5-[(3S)-dithiolan-3-yl]-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide
PubChem CID95044689
Molecular FormulaC19H23N3O2S2
Molecular Weight389.55 g/mol
Exact Mass389.12
IUPAC Name5-[(3S)-dithiolan-3-yl]-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide
SMILESCn1ccnc1C(=O)c1ccc(NC(=O)CCCC[C@H]2CCSS2)cc1
InChIInChI=1S/C19H23N3O2S2/c1-22-12-11-20-19(22)18(24)14-6-8-15(9-7-14)21-17(23)5-3-2-4-16-10-13-25-26-16/h6-9,11-12,16H,2-5,10,13H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyCUXBYBLGUAUTDY-INIZCTEOSA-N
XLogP4.30
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-(dithiolan-3-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide
CID 102564787
5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide
CID 55847390
5-(dithiolan-3-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]pentanamide
CID 24648854
5-(dithiolan-3-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide
CID 24646698
N-[4-(1-methylimidazole-2-carbonyl)phenyl]-3-(4-methylphenyl)propanamide
CID 24555609
N-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide
CID 55959922
5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide
CID 95990301
N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide
CID 55546012
5-(dithiolan-3-yl)-N-(4-oxo-3H-quinazolin-6-yl)pentanamide
CID 135639539
N-[4-(1-methylimidazole-2-carbonyl)phenyl]oxolane-2-carboxamide
CID 51187686
5-(dithiolan-3-yl)-N-(4-methyl-1,3-thiazol-2-yl)pentanamide
CID 24645329
N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide
CID 60517095

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-dithiolan-3-yl]-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide?
The IUPAC name of 5-[(3S)-dithiolan-3-yl]-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide (CID 95044689) is 5-[(3S)-dithiolan-3-yl]-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide.
What is the SMILES notation for 5-[(3S)-dithiolan-3-yl]-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide?
The canonical SMILES for 5-[(3S)-dithiolan-3-yl]-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide is Cn1ccnc1C(=O)c1ccc(NC(=O)CCCC[C@H]2CCSS2)cc1.
What is the InChIKey of 5-[(3S)-dithiolan-3-yl]-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide?
The InChIKey is CUXBYBLGUAUTDY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N3O2S2/c1-22-12-11-20-19(22)18(24)14-6-8-15(9-7-14)21-17(23)5-3-2-4-16-10-13-25-26-16/h6-9,11-12,16H,2-5,10,13H2,1H3,(H,21,23)/t16-/m0/s1.
What are the key properties of 5-[(3S)-dithiolan-3-yl]-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide?
5-[(3S)-dithiolan-3-yl]-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide has a molecular weight of 389.55 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-dithiolan-3-yl]-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide is sourced from PubChem (CID 95044689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).