N-(1,3-benzothiazol-2-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide

C22H18N6O3S2 — CID 12005902

IUPACN-(1,3-benzothiazol-2-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1OC
InChIInChI=1S/C22H18N6O3S2/c1-30-15-8-7-13(11-16(15)31-2)21-26-25-18-9-10-20(27-28(18)21)32-12-19(29)24-22-23-14-5-3-4-6-17(14)33-22/h3-11H,12H2,1-2H3,(H,23,24,29)
InChIKeyLXMBKDNIUZVTBP-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.15
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (PubChem CID 12005902) has the molecular formula C22H18N6O3S2 and a molecular weight of 478.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
PubChem CID12005902
Molecular FormulaC22H18N6O3S2
Molecular Weight478.56 g/mol
Exact Mass478.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1OC
InChIInChI=1S/C22H18N6O3S2/c1-30-15-8-7-13(11-16(15)31-2)21-26-25-18-9-10-20(27-28(18)21)32-12-19(29)24-22-23-14-5-3-4-6-17(14)33-22/h3-11H,12H2,1-2H3,(H,23,24,29)
InChIKeyLXMBKDNIUZVTBP-UHFFFAOYSA-N
XLogP4.15
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-(4-methoxyphenyl)-2-thiazolyl]-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetamide
CID 1374043
N-(1,3-benzothiazol-2-yl)-2-{[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}acetamide
CID 12005916
N4-(3-(benzo[d]thiazol-2-yl)phenyl)-6,7-dimethoxy-N2-(5-methyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
CID 44565014
2-[5-(3,4-Dimethoxy-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-thiazol-2-yl)-acetamide
CID 644693
2-{4-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-piperazin-1-yl}-benzothiazole
CID 650775
2-(5,5-Dimethyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-ylsulfanyl)-N-(6-methoxy-benzothiazol-2-yl)-acetamide
CID 651271
2-(8-Methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 1172037
N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2196101
N-(1,3-benzothiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]thio]acetamide
CID 2196287
2-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}-N-1,3-thiazol-2-ylpropanamide
CID 2961335
2-{[3-(3,4-Dimethoxyphenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetamide
CID 3239045
N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-((3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)acetamide
CID 9550844

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (CID 12005902) is N-(1,3-benzothiazol-2-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is COc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1OC.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The InChIKey is LXMBKDNIUZVTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3S2/c1-30-15-8-7-13(11-16(15)31-2)21-26-25-18-9-10-20(27-28(18)21)32-12-19(29)24-22-23-14-5-3-4-6-17(14)33-22/h3-11H,12H2,1-2H3,(H,23,24,29).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide has a molecular weight of 478.56 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 12005902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).