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

C21H25N5O3S2 — CID 53073764

IUPAC2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2ncnc3nc(N4CCCCCC4)sc23)c(OC)c1
InChIInChI=1S/C21H25N5O3S2/c1-28-14-7-8-15(16(11-14)29-2)24-17(27)12-30-20-18-19(22-13-23-20)25-21(31-18)26-9-5-3-4-6-10-26/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,24,27)
InChIKeyRCBJMCPFHPEVBE-UHFFFAOYSA-N
MW459.60 g/mol
LogP4.21
Rot. Bonds7

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

2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 53073764) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID53073764
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC Name2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2ncnc3nc(N4CCCCCC4)sc23)c(OC)c1
InChIInChI=1S/C21H25N5O3S2/c1-28-14-7-8-15(16(11-14)29-2)24-17(27)12-30-20-18-19(22-13-23-20)25-21(31-18)26-9-5-3-4-6-10-26/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,24,27)
InChIKeyRCBJMCPFHPEVBE-UHFFFAOYSA-N
XLogP4.21
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999581
N-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999583
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999575
N-(2-bromo-4-methylphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999616
N-(2,4-dimethoxyphenyl)-2-(3-piperidin-1-ylpyrazin-2-yl)sulfanylacetamide
CID 95919448
2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53073774
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072188
N-(3-ethylphenyl)-2-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999475
N-(2-ethoxyphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072258
N-(2,4-dimethoxyphenyl)-2-(6-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 6459909
ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate
CID 52999568
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 45499458

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide (CID 53073764) is 2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2ncnc3nc(N4CCCCCC4)sc23)c(OC)c1.
What is the InChIKey of 2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is RCBJMCPFHPEVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-28-14-7-8-15(16(11-14)29-2)24-17(27)12-30-20-18-19(22-13-23-20)25-21(31-18)26-9-5-3-4-6-10-26/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,24,27).
What are the key properties of 2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 459.60 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 53073764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).