5-[(3R)-dithiolan-3-yl]-N-[2-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]ethyl]pentanamide

C19H27N3O2S2 — CID 66558266

IUPAC5-[(3R)-dithiolan-3-yl]-N-[2-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]ethyl]pentanamide
SMILESO=C(C/C=C/c1cccnc1)NCCNC(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C19H27N3O2S2/c23-18(8-2-1-7-17-10-14-25-26-17)21-12-13-22-19(24)9-3-5-16-6-4-11-20-15-16/h3-6,11,15,17H,1-2,7-10,12-14H2,(H,21,23)(H,22,24)/b5-3+/t17-/m1/s1
InChIKeyFBAFNSGOURWPGM-NJELEJDNSA-N
MW393.58 g/mol
LogP3.43
Rot. Bonds11

About 5-[(3R)-dithiolan-3-yl]-N-[2-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]ethyl]pentanamide

5-[(3R)-dithiolan-3-yl]-N-[2-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]ethyl]pentanamide (PubChem CID 66558266) has the molecular formula C19H27N3O2S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 5-[(3R)-dithiolan-3-yl]-N-[2-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]ethyl]pentanamide.

Molecular Properties

Compound Name5-[(3R)-dithiolan-3-yl]-N-[2-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]ethyl]pentanamide
PubChem CID66558266
Molecular FormulaC19H27N3O2S2
Molecular Weight393.58 g/mol
Exact Mass393.15
IUPAC Name5-[(3R)-dithiolan-3-yl]-N-[2-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]ethyl]pentanamide
SMILESO=C(C/C=C/c1cccnc1)NCCNC(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C19H27N3O2S2/c23-18(8-2-1-7-17-10-14-25-26-17)21-12-13-22-19(24)9-3-5-16-6-4-11-20-15-16/h3-6,11,15,17H,1-2,7-10,12-14H2,(H,21,23)(H,22,24)/b5-3+/t17-/m1/s1
InChIKeyFBAFNSGOURWPGM-NJELEJDNSA-N
XLogP3.43
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 53.43
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'}

Analyze 5-[(3R)-dithiolan-3-yl]-N-[2-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]ethyl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3R)-dithiolan-3-yl]-N-[2-[4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]but-3-enoylamino]ethyl]pentanamide
CID 173472636
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
N-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]ethyl]-2-hydroxybenzamide
CID 51348159
5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one
CID 129417184
(5Z,8Z,11Z,14Z,17Z)-N-[5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pentyl]icosa-5,8,11,14,17-pentaenamide
CID 70799726
N-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide
CID 87273201
N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide
CID 97489011
N-[2-(benzimidazol-1-yl)ethyl]-5-[(3S)-dithiolan-3-yl]pentanamide
CID 96558071
5-(dithiolan-3-yl)-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
CID 102564574
3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid
CID 91864609
5-[(3S)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide
CID 95990302

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-dithiolan-3-yl]-N-[2-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]ethyl]pentanamide?
The IUPAC name of 5-[(3R)-dithiolan-3-yl]-N-[2-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]ethyl]pentanamide (CID 66558266) is 5-[(3R)-dithiolan-3-yl]-N-[2-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]ethyl]pentanamide.
What is the SMILES notation for 5-[(3R)-dithiolan-3-yl]-N-[2-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]ethyl]pentanamide?
The canonical SMILES for 5-[(3R)-dithiolan-3-yl]-N-[2-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]ethyl]pentanamide is O=C(C/C=C/c1cccnc1)NCCNC(=O)CCCC[C@@H]1CCSS1.
What is the InChIKey of 5-[(3R)-dithiolan-3-yl]-N-[2-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]ethyl]pentanamide?
The InChIKey is FBAFNSGOURWPGM-NJELEJDNSA-N. The full InChI is InChI=1S/C19H27N3O2S2/c23-18(8-2-1-7-17-10-14-25-26-17)21-12-13-22-19(24)9-3-5-16-6-4-11-20-15-16/h3-6,11,15,17H,1-2,7-10,12-14H2,(H,21,23)(H,22,24)/b5-3+/t17-/m1/s1.
What are the key properties of 5-[(3R)-dithiolan-3-yl]-N-[2-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]ethyl]pentanamide?
5-[(3R)-dithiolan-3-yl]-N-[2-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]ethyl]pentanamide has a molecular weight of 393.58 g/mol, XLogP of 3.43, 11 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-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]ethyl]pentanamide is sourced from PubChem (CID 66558266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).