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

C20H15ClN4O3S2 — CID 1179274

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15ClN4O3S2/c21-14-4-2-13(3-5-14)15-9-29-19-23-24-20(25(15)19)30-10-18(26)22-8-12-1-6-16-17(7-12)28-11-27-16/h1-7,9H,8,10-11H2,(H,22,26)
InChIKeyVJRYONUPMBGCMG-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.25
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide (PubChem CID 1179274) has the molecular formula C20H15ClN4O3S2 and a molecular weight of 458.95 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
PubChem CID1179274
Molecular FormulaC20H15ClN4O3S2
Molecular Weight458.95 g/mol
Exact Mass458.03
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15ClN4O3S2/c21-14-4-2-13(3-5-14)15-9-29-19-23-24-20(25(15)19)30-10-18(26)22-8-12-1-6-16-17(7-12)28-11-27-16/h1-7,9H,8,10-11H2,(H,22,26)
InChIKeyVJRYONUPMBGCMG-UHFFFAOYSA-N
XLogP4.25
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.25
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-ylmethyl)-2-[[4-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2482266
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-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]propanamide
CID 1281416
N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetamide
CID 982497
N-(1,3-benzodioxol-5-ylmethyl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]thio}acetamide
CID 2213077
N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
CID 3223801
4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine
CID 142727017
Thiazolo(2,3-c)-1,2,4-triazole, 3-(1,3-benzodioxol-5-yl)-5-phenyl-
CID 3072113
Thiazolo(2,3-c)-1,2,4-triazole, 3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-
CID 3072115
Thiazolo(2,3-c)-1,2,4-triazole, 3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-
CID 3072116
(E)-3-(benzo[d][1,3]dioxol-5-yl)-N-(2-(2-(4-fluorophenyl)thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl)acrylamide
CID 16805939

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide (CID 1179274) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VJRYONUPMBGCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3S2/c21-14-4-2-13(3-5-14)15-9-29-19-23-24-20(25(15)19)30-10-18(26)22-8-12-1-6-16-17(7-12)28-11-27-16/h1-7,9H,8,10-11H2,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide has a molecular weight of 458.95 g/mol, XLogP of 4.25, 6 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)-2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1179274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).