5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide

C24H40N2O2S2 — CID 11698149

IUPAC5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide
SMILESCCN(CCCCCCNC(=O)CCCCC1CCSS1)Cc1ccccc1OC
InChIInChI=1S/C24H40N2O2S2/c1-3-26(20-21-12-6-8-14-23(21)28-2)18-11-5-4-10-17-25-24(27)15-9-7-13-22-16-19-29-30-22/h6,8,12,14,22H,3-5,7,9-11,13,15-20H2,1-2H3,(H,25,27)
InChIKeyPAPNIDWABUXIRG-UHFFFAOYSA-N
MW452.73 g/mol
LogP5.91
Rot. Bonds16

About 5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide

5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide (PubChem CID 11698149) has the molecular formula C24H40N2O2S2 and a molecular weight of 452.73 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide
PubChem CID11698149
Molecular FormulaC24H40N2O2S2
Molecular Weight452.73 g/mol
Exact Mass452.25
IUPAC Name5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide
SMILESCCN(CCCCCCNC(=O)CCCCC1CCSS1)Cc1ccccc1OC
InChIInChI=1S/C24H40N2O2S2/c1-3-26(20-21-12-6-8-14-23(21)28-2)18-11-5-4-10-17-25-24(27)15-9-7-13-22-16-19-29-30-22/h6,8,12,14,22H,3-5,7,9-11,13,15-20H2,1-2H3,(H,25,27)
InChIKeyPAPNIDWABUXIRG-UHFFFAOYSA-N
XLogP5.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.73
LogP ≤ 55.91
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

5-(dithiolan-3-yl)-N-[5-[ethyl-[(2-methoxyphenyl)methyl]amino]pentyl]pentanamide
CID 143267194
benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate
CID 23625344
5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide
CID 92826449
2,5-dichloro-3,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 23624875
methyl N-[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethyl]carbamate;propane
CID 159616458
1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride
CID 19921887
9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide
CID 118143890
N-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]ethyl]-2-hydroxybenzamide
CID 51348159
methyl N-[4-(dithiolan-3-yl)butyl]carbamate
CID 18358080
N-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide
CID 87273201
5-(dithiolan-3-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)pentanamide
CID 24644835

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide (CID 11698149) is 5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide is CCN(CCCCCCNC(=O)CCCCC1CCSS1)Cc1ccccc1OC.
What is the InChIKey of 5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide?
The InChIKey is PAPNIDWABUXIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O2S2/c1-3-26(20-21-12-6-8-14-23(21)28-2)18-11-5-4-10-17-25-24(27)15-9-7-13-22-16-19-29-30-22/h6,8,12,14,22H,3-5,7,9-11,13,15-20H2,1-2H3,(H,25,27).
What are the key properties of 5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide?
5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide has a molecular weight of 452.73 g/mol, XLogP of 5.91, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide is sourced from PubChem (CID 11698149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).