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

C24H23N5O3S2 — CID 45499458

IUPAC2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2ncnc3nc(N4CCc5ccccc5C4)sc23)cc(OC)c1
InChIInChI=1S/C24H23N5O3S2/c1-31-18-9-17(10-19(11-18)32-2)27-20(30)13-33-23-21-22(25-14-26-23)28-24(34-21)29-8-7-15-5-3-4-6-16(15)12-29/h3-6,9-11,14H,7-8,12-13H2,1-2H3,(H,27,30)
InChIKeyQAQHUVAUXNHTPW-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.40
Rot. Bonds7

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

2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide (PubChem CID 45499458) has the molecular formula C24H23N5O3S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
PubChem CID45499458
Molecular FormulaC24H23N5O3S2
Molecular Weight493.61 g/mol
Exact Mass493.12
IUPAC Name2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2ncnc3nc(N4CCc5ccccc5C4)sc23)cc(OC)c1
InChIInChI=1S/C24H23N5O3S2/c1-31-18-9-17(10-19(11-18)32-2)27-20(30)13-33-23-21-22(25-14-26-23)28-24(34-21)29-8-7-15-5-3-4-6-16(15)12-29/h3-6,9-11,14H,7-8,12-13H2,1-2H3,(H,27,30)
InChIKeyQAQHUVAUXNHTPW-UHFFFAOYSA-N
XLogP4.40
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999583
N-cyclopentyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999773
2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 52999815
N-(2,5-dimethoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999581
2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 53073764
N-(3-ethylphenyl)-2-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999475
ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate
CID 52999568
N-(3,5-dimethylphenyl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999698
methyl 4-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 93072172
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
2-[[2-(4-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 53073812
N-(2-ethoxyphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072258

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 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) is 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2ncnc3nc(N4CCc5ccccc5C4)sc23)cc(OC)c1.
What is the InChIKey of 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is QAQHUVAUXNHTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S2/c1-31-18-9-17(10-19(11-18)32-2)27-20(30)13-33-23-21-22(25-14-26-23)28-24(34-21)29-8-7-15-5-3-4-6-16(15)12-29/h3-6,9-11,14H,7-8,12-13H2,1-2H3,(H,27,30).
What are the key properties of 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide?
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 493.61 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 45499458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).