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

C20H20N2O3S — CID 9036043

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
SMILESO=C(CCCCc1nc2ccccc2s1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O3S/c23-19(21-12-14-9-10-16-17(11-14)25-13-24-16)7-3-4-8-20-22-15-5-1-2-6-18(15)26-20/h1-2,5-6,9-11H,3-4,7-8,12-13H2,(H,21,23)
InChIKeyUTDKAPSRUWPOSR-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.05
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide (PubChem CID 9036043) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
PubChem CID9036043
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
SMILESO=C(CCCCc1nc2ccccc2s1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O3S/c23-19(21-12-14-9-10-16-17(11-14)25-13-24-16)7-3-4-8-20-22-15-5-1-2-6-18(15)26-20/h1-2,5-6,9-11H,3-4,7-8,12-13H2,(H,21,23)
InChIKeyUTDKAPSRUWPOSR-UHFFFAOYSA-N
XLogP4.05
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4662960
5-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 9270471
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 90500738
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470353
N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide
CID 110297708
5-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pentanamide
CID 9481603
1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one
CID 158163460
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
N-(2-amino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9296966
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
5-(1,3-benzothiazol-2-yl)-N-prop-2-enylpentanamide
CID 78802007

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide (CID 9036043) is N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide is O=C(CCCCc1nc2ccccc2s1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide?
The InChIKey is UTDKAPSRUWPOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c23-19(21-12-14-9-10-16-17(11-14)25-13-24-16)7-3-4-8-20-22-15-5-1-2-6-18(15)26-20/h1-2,5-6,9-11H,3-4,7-8,12-13H2,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide has a molecular weight of 368.46 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide is sourced from PubChem (CID 9036043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).