N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide

C21H16N4O4S2 — CID 1153128

IUPACN-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nsc3c(SCC(=O)Nc4ccc5c(c4)OCO5)ncnc23)cc1
InChIInChI=1S/C21H16N4O4S2/c1-27-14-5-2-12(3-6-14)18-19-20(31-25-18)21(23-10-22-19)30-9-17(26)24-13-4-7-15-16(8-13)29-11-28-15/h2-8,10H,9,11H2,1H3,(H,24,26)
InChIKeyCYFQLHRDXJETHC-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.22
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide (PubChem CID 1153128) has the molecular formula C21H16N4O4S2 and a molecular weight of 452.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
PubChem CID1153128
Molecular FormulaC21H16N4O4S2
Molecular Weight452.52 g/mol
Exact Mass452.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nsc3c(SCC(=O)Nc4ccc5c(c4)OCO5)ncnc23)cc1
InChIInChI=1S/C21H16N4O4S2/c1-27-14-5-2-12(3-6-14)18-19-20(31-25-18)21(23-10-22-19)30-9-17(26)24-13-4-7-15-16(8-13)29-11-28-15/h2-8,10H,9,11H2,1H3,(H,24,26)
InChIKeyCYFQLHRDXJETHC-UHFFFAOYSA-N
XLogP4.22
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1153118
N-(4-ethoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 5207443
N-(2-ethylphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1153106
N-(2,5-diethoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1153131
2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 4186347
N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 4987567
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1453039
N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 16832321
2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-prop-2-enylacetamide
CID 43812728
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992428
N-(1,3-benzodioxol-5-yl)-2-[[5-(4-fluorophenyl)-2-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]acetamide
CID 20852132
N-(1,3-benzodioxol-5-yl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999409

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide (CID 1153128) is N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide is COc1ccc(-c2nsc3c(SCC(=O)Nc4ccc5c(c4)OCO5)ncnc23)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The InChIKey is CYFQLHRDXJETHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S2/c1-27-14-5-2-12(3-6-14)18-19-20(31-25-18)21(23-10-22-19)30-9-17(26)24-13-4-7-15-16(8-13)29-11-28-15/h2-8,10H,9,11H2,1H3,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide has a molecular weight of 452.52 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide is sourced from PubChem (CID 1153128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).