5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide

C14H22N2OS2 — CID 95990301

IUPAC5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide
SMILESCn1cccc1CNC(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C14H22N2OS2/c1-16-9-4-5-12(16)11-15-14(17)7-3-2-6-13-8-10-18-19-13/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H,15,17)/t13-/m1/s1
InChIKeyXWJRNXXXTNIWMG-CYBMUJFWSA-N
MW298.48 g/mol
LogP3.36
Rot. Bonds7

About 5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide

5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide (PubChem CID 95990301) has the molecular formula C14H22N2OS2 and a molecular weight of 298.48 g/mol. Its IUPAC name is 5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide.

Molecular Properties

Compound Name5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide
PubChem CID95990301
Molecular FormulaC14H22N2OS2
Molecular Weight298.48 g/mol
Exact Mass298.12
IUPAC Name5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide
SMILESCn1cccc1CNC(=O)CCCC[C@@H]1CCSS1
InChIInChI=1S/C14H22N2OS2/c1-16-9-4-5-12(16)11-15-14(17)7-3-2-6-13-8-10-18-19-13/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H,15,17)/t13-/m1/s1
InChIKeyXWJRNXXXTNIWMG-CYBMUJFWSA-N
XLogP3.36
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5Z,8Z,11Z,14Z)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]icosa-5,8,11,14-tetraenamide
CID 10157610
10-Undecenamide, N-(2-pyridylmethyl)-
CID 294296
N-(pyridin-2-ylmethyl)octadecanamide
CID 3116860
(Z)-N-(pyridin-2-ylmethyl)octadec-9-enamide
CID 171347151
N-(pyridin-2-ylmethyl)dodecanamide
CID 5013308
N-(2-pyridin-1-ium-1-ylethyl)hexadecanamide
CID 5272256
(R)-3-Amino-4-pyridin-2-yl-1-thiazolidin-3-yl-butan-1-one
CID 44393563
(2S,4R)-N-ethyl-1-(3-methylsulfanylpropyl)-4-[(2-pyridin-2-ylacetyl)amino]pyrrolidine-2-carboxamide
CID 72918984
(9Z,12Z,15Z)-N-(pyridin-2-ylmethyl)octadeca-9,12,15-trienamide
CID 171342925
(E)-N-(pyridin-2-ylmethyl)octadec-9-enamide
CID 171343117
(9Z,12Z)-N-(pyridin-2-ylmethyl)octadeca-9,12-dienamide
CID 171356858
(1S,11R)-2-[(1-methylpyrrol-2-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199311

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide?
The IUPAC name of 5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide (CID 95990301) is 5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide.
What is the SMILES notation for 5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide?
The canonical SMILES for 5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide is Cn1cccc1CNC(=O)CCCC[C@@H]1CCSS1.
What is the InChIKey of 5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide?
The InChIKey is XWJRNXXXTNIWMG-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H22N2OS2/c1-16-9-4-5-12(16)11-15-14(17)7-3-2-6-13-8-10-18-19-13/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H,15,17)/t13-/m1/s1.
What are the key properties of 5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide?
5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide has a molecular weight of 298.48 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-dithiolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]pentanamide is sourced from PubChem (CID 95990301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).