1-(1,3-benzodioxol-5-ylmethylamino)-4-(1,3-benzothiazol-2-ylsulfanyl)butane-1,1-diol

C19H20N2O4S2 — CID 59286535

IUPAC1-(1,3-benzodioxol-5-ylmethylamino)-4-(1,3-benzothiazol-2-ylsulfanyl)butane-1,1-diol
SMILESOC(O)(CCCSc1nc2ccccc2s1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O4S2/c22-19(23,20-11-13-6-7-15-16(10-13)25-12-24-15)8-3-9-26-18-21-14-4-1-2-5-17(14)27-18/h1-2,4-7,10,20,22-23H,3,8-9,11-12H2
InChIKeyKDFYVWNFAJJWMP-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.33
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethylamino)-4-(1,3-benzothiazol-2-ylsulfanyl)butane-1,1-diol

1-(1,3-benzodioxol-5-ylmethylamino)-4-(1,3-benzothiazol-2-ylsulfanyl)butane-1,1-diol (PubChem CID 59286535) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethylamino)-4-(1,3-benzothiazol-2-ylsulfanyl)butane-1,1-diol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethylamino)-4-(1,3-benzothiazol-2-ylsulfanyl)butane-1,1-diol
PubChem CID59286535
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethylamino)-4-(1,3-benzothiazol-2-ylsulfanyl)butane-1,1-diol
SMILESOC(O)(CCCSc1nc2ccccc2s1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O4S2/c22-19(23,20-11-13-6-7-15-16(10-13)25-12-24-15)8-3-9-26-18-21-14-4-1-2-5-17(14)27-18/h1-2,4-7,10,20,22-23H,3,8-9,11-12H2
InChIKeyKDFYVWNFAJJWMP-UHFFFAOYSA-N
XLogP3.33
TPSA83.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonamide
CID 3760343
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide
CID 16551505
N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzohydrazide
CID 24635745
1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol
CID 64812798
N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9036043
N-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 3222648
2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile
CID 106805091
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
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 41107190
N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine
CID 60648664
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 26909147
N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzoxazol-2-amine
CID 33286552

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethylamino)-4-(1,3-benzothiazol-2-ylsulfanyl)butane-1,1-diol?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethylamino)-4-(1,3-benzothiazol-2-ylsulfanyl)butane-1,1-diol (CID 59286535) is 1-(1,3-benzodioxol-5-ylmethylamino)-4-(1,3-benzothiazol-2-ylsulfanyl)butane-1,1-diol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethylamino)-4-(1,3-benzothiazol-2-ylsulfanyl)butane-1,1-diol?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethylamino)-4-(1,3-benzothiazol-2-ylsulfanyl)butane-1,1-diol is OC(O)(CCCSc1nc2ccccc2s1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethylamino)-4-(1,3-benzothiazol-2-ylsulfanyl)butane-1,1-diol?
The InChIKey is KDFYVWNFAJJWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c22-19(23,20-11-13-6-7-15-16(10-13)25-12-24-15)8-3-9-26-18-21-14-4-1-2-5-17(14)27-18/h1-2,4-7,10,20,22-23H,3,8-9,11-12H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethylamino)-4-(1,3-benzothiazol-2-ylsulfanyl)butane-1,1-diol?
1-(1,3-benzodioxol-5-ylmethylamino)-4-(1,3-benzothiazol-2-ylsulfanyl)butane-1,1-diol has a molecular weight of 404.51 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethylamino)-4-(1,3-benzothiazol-2-ylsulfanyl)butane-1,1-diol is sourced from PubChem (CID 59286535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).