N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide

C25H24N4O6S2 — CID 43989385

IUPACN,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide
SMILESO=C(CCCCCCCC(=O)Nc1nc2cc3c(cc2s1)OCO3)Nc1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C25H24N4O6S2/c30-22(28-24-26-14-8-16-18(34-12-32-16)10-20(14)36-24)6-4-2-1-3-5-7-23(31)29-25-27-15-9-17-19(35-13-33-17)11-21(15)37-25/h8-11H,1-7,12-13H2,(H,26,28,30)(H,27,29,31)
InChIKeyLGBQJIILNPWYME-UHFFFAOYSA-N
MW540.62 g/mol
LogP5.67
Rot. Bonds10

About N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide

N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide (PubChem CID 43989385) has the molecular formula C25H24N4O6S2 and a molecular weight of 540.62 g/mol. Its IUPAC name is N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide.

Molecular Properties

Compound NameN,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide
PubChem CID43989385
Molecular FormulaC25H24N4O6S2
Molecular Weight540.62 g/mol
Exact Mass540.11
IUPAC NameN,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide
SMILESO=C(CCCCCCCC(=O)Nc1nc2cc3c(cc2s1)OCO3)Nc1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C25H24N4O6S2/c30-22(28-24-26-14-8-16-18(34-12-32-16)10-20(14)36-24)6-4-2-1-3-5-7-23(31)29-25-27-15-9-17-19(35-13-33-17)11-21(15)37-25/h8-11H,1-7,12-13H2,(H,26,28,30)(H,27,29,31)
InChIKeyLGBQJIILNPWYME-UHFFFAOYSA-N
XLogP5.67
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pentanamide
CID 7202944
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide
CID 41085947
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide
CID 5310257
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274562
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenylsulfanylpropanamide
CID 7203054
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-methylphenoxy)propanamide
CID 167825990
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-(4-propan-2-ylphenyl)acetamide
CID 41362715
4-(benzenesulfonyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)butanamide
CID 18585764
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)thietane-3-carboxamide
CID 167949704
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N'-propan-2-yloxamide
CID 154847688
2-(4-bromophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)acetamide
CID 42146333
1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea
CID 121080957

Frequently Asked Questions

What is the IUPAC name of N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide?
The IUPAC name of N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide (CID 43989385) is N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide.
What is the SMILES notation for N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide?
The canonical SMILES for N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide is O=C(CCCCCCCC(=O)Nc1nc2cc3c(cc2s1)OCO3)Nc1nc2cc3c(cc2s1)OCO3.
What is the InChIKey of N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide?
The InChIKey is LGBQJIILNPWYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6S2/c30-22(28-24-26-14-8-16-18(34-12-32-16)10-20(14)36-24)6-4-2-1-3-5-7-23(31)29-25-27-15-9-17-19(35-13-33-17)11-21(15)37-25/h8-11H,1-7,12-13H2,(H,26,28,30)(H,27,29,31).
What are the key properties of N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide?
N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide has a molecular weight of 540.62 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide is sourced from PubChem (CID 43989385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).