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

C21H17ClN4O3S2 — CID 1309128

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]propanamide
SMILESO=C(CCSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17ClN4O3S2/c22-15-4-2-14(3-5-15)16-11-31-21-25-24-20(26(16)21)30-8-7-19(27)23-10-13-1-6-17-18(9-13)29-12-28-17/h1-6,9,11H,7-8,10,12H2,(H,23,27)
InChIKeyGDRBLFSOSFJPHK-UHFFFAOYSA-N
MW472.98 g/mol
LogP4.64
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]propanamide (PubChem CID 1309128) has the molecular formula C21H17ClN4O3S2 and a molecular weight of 472.98 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(4-chlorophenyl)-[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-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]propanamide
PubChem CID1309128
Molecular FormulaC21H17ClN4O3S2
Molecular Weight472.98 g/mol
Exact Mass472.04
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]propanamide
SMILESO=C(CCSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17ClN4O3S2/c22-15-4-2-14(3-5-15)16-11-31-21-25-24-20(26(16)21)30-8-7-19(27)23-10-13-1-6-17-18(9-13)29-12-28-17/h1-6,9,11H,7-8,10,12H2,(H,23,27)
InChIKeyGDRBLFSOSFJPHK-UHFFFAOYSA-N
XLogP4.64
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 71539671
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3-bromo-4-fluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 71539458
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17047198
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-naphthalen-2-yl-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 71539885
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 71539562
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 2085866
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 8543370
N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 2243055
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(2,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 71539413
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694823
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide
CID 50836635
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(4-chlorophenyl)-[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-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]propanamide (CID 1309128) is N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(4-chlorophenyl)-[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-(4-chlorophenyl)-[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-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]propanamide is O=C(CCSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]propanamide?
The InChIKey is GDRBLFSOSFJPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S2/c22-15-4-2-14(3-5-15)16-11-31-21-25-24-20(26(16)21)30-8-7-19(27)23-10-13-1-6-17-18(9-13)29-12-28-17/h1-6,9,11H,7-8,10,12H2,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]propanamide has a molecular weight of 472.98 g/mol, XLogP of 4.64, 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-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 1309128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).