N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide

C21H18N4O3S2 — CID 1281416

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide
SMILESO=C(CCSc1nnc2scc(-c3ccccc3)n12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N4O3S2/c26-19(22-11-14-6-7-17-18(10-14)28-13-27-17)8-9-29-20-23-24-21-25(20)16(12-30-21)15-4-2-1-3-5-15/h1-7,10,12H,8-9,11,13H2,(H,22,26)
InChIKeyUFSXTLOZKIJTNN-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.99
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide (PubChem CID 1281416) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide
PubChem CID1281416
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide
SMILESO=C(CCSc1nnc2scc(-c3ccccc3)n12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N4O3S2/c26-19(22-11-14-6-7-17-18(10-14)28-13-27-17)8-9-29-20-23-24-21-25(20)16(12-30-21)15-4-2-1-3-5-15/h1-7,10,12H,8-9,11,13H2,(H,22,26)
InChIKeyUFSXTLOZKIJTNN-UHFFFAOYSA-N
XLogP3.99
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-Benzodioxol-5-ylmethylsulfanyl)-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 2243202
N-(1,3-benzodioxol-5-yl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl}acetamide
CID 1085108
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
CID 983998
2-[5-(3-Methoxy-phenyl)-thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 653106
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
CID 1085107
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[5-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl]sulfanyl}acetamide
CID 1179274
N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-phenyl-5-(2-thienylmethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1292784
2-({5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2147271
N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-phenyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2202937
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2548696
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 5156301
1-[4-(1,3-Benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907672

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide (CID 1281416) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide is O=C(CCSc1nnc2scc(-c3ccccc3)n12)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide?
The InChIKey is UFSXTLOZKIJTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c26-19(22-11-14-6-7-17-18(10-14)28-13-27-17)8-9-29-20-23-24-21-25(20)16(12-30-21)15-4-2-1-3-5-15/h1-7,10,12H,8-9,11,13H2,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide has a molecular weight of 438.53 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 1281416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).