N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide

C19H18N2O3S2 — CID 2121959

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O3S2/c22-18(20-11-13-7-8-15-16(10-13)24-12-23-15)6-3-9-25-19-21-14-4-1-2-5-17(14)26-19/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,20,22)
InChIKeyAPUHDVCUSVRQAH-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.21
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide (PubChem CID 2121959) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
PubChem CID2121959
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O3S2/c22-18(20-11-13-7-8-15-16(10-13)24-12-23-15)6-3-9-25-19-21-14-4-1-2-5-17(14)26-19/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,20,22)
InChIKeyAPUHDVCUSVRQAH-UHFFFAOYSA-N
XLogP4.21
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-Benzodioxol-5-yl)-1,3-benzothiazole
CID 781196
N-(1-{[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-yl)acetamide
CID 24901591
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 3878872
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylthio)acetamide
CID 1243429
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1537190
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1090025
5-Fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole
CID 11645421
2-(1,3-Benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole
CID 11694720
2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 70692365
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 662891
3-Benzo[1,3]dioxol-5-yl-N-benzothiazol-2-yl-acrylamide
CID 821003
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-methoxybenzyl)acetamide
CID 1017224

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide (CID 2121959) is N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide is O=C(CCCSc1nc2ccccc2s1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide?
The InChIKey is APUHDVCUSVRQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c22-18(20-11-13-7-8-15-16(10-13)24-12-23-15)6-3-9-25-19-21-14-4-1-2-5-17(14)26-19/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide has a molecular weight of 386.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide is sourced from PubChem (CID 2121959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).