N-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide

C15H18N2OS3 — CID 24644798

IUPACN-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide
SMILESO=C(CCCCC1CCSS1)Nc1nc2ccccc2s1
InChIInChI=1S/C15H18N2OS3/c18-14(8-4-1-5-11-9-10-19-21-11)17-15-16-12-6-2-3-7-13(12)20-15/h2-3,6-7,11H,1,4-5,8-10H2,(H,16,17,18)
InChIKeyZVSOPSBKGUOHHA-UHFFFAOYSA-N
MW338.52 g/mol
LogP4.95
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide

N-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide (PubChem CID 24644798) has the molecular formula C15H18N2OS3 and a molecular weight of 338.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide
PubChem CID24644798
Molecular FormulaC15H18N2OS3
Molecular Weight338.52 g/mol
Exact Mass338.06
IUPAC NameN-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide
SMILESO=C(CCCCC1CCSS1)Nc1nc2ccccc2s1
InChIInChI=1S/C15H18N2OS3/c18-14(8-4-1-5-11-9-10-19-21-11)17-15-16-12-6-2-3-7-13(12)20-15/h2-3,6-7,11H,1,4-5,8-10H2,(H,16,17,18)
InChIKeyZVSOPSBKGUOHHA-UHFFFAOYSA-N
XLogP4.95
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.95
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-(4-methoxy-1,3-benzothiazol-2-yl)pentanamide
CID 24644835
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722
N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900
N-(1,3-benzothiazol-2-yl)-4-trimethylsilylbutanamide
CID 53439401
5-(dithiolan-3-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 55636834
N-(1,3-benzothiazol-2-yl)-4-(cyclohexylcarbamoylamino)butanamide
CID 16614965
N-(1,3-benzothiazol-2-yl)-2-cyclohexylacetamide
CID 806702
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
5-[(3R)-dithiolan-3-yl]-N-(1H-1,2,4-triazol-5-yl)pentanamide
CID 30864279
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)propanamide
CID 2677046
N-(1,3-benzothiazol-2-yl)-3-(2-hydroxyphenyl)propanamide
CID 51284522
N-(1,3-benzothiazol-2-yl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 4815545

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide (CID 24644798) is N-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide is O=C(CCCCC1CCSS1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide?
The InChIKey is ZVSOPSBKGUOHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS3/c18-14(8-4-1-5-11-9-10-19-21-11)17-15-16-12-6-2-3-7-13(12)20-15/h2-3,6-7,11H,1,4-5,8-10H2,(H,16,17,18).
What are the key properties of N-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide?
N-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide has a molecular weight of 338.52 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-5-(dithiolan-3-yl)pentanamide is sourced from PubChem (CID 24644798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).