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

C21H23N5OS2 — CID 52999773

IUPACN-cyclopentyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
SMILESO=C(CSc1ncnc2nc(N3CCc4ccccc4C3)sc12)NC1CCCC1
InChIInChI=1S/C21H23N5OS2/c27-17(24-16-7-3-4-8-16)12-28-20-18-19(22-13-23-20)25-21(29-18)26-10-9-14-5-1-2-6-15(14)11-26/h1-2,5-6,13,16H,3-4,7-12H2,(H,24,27)
InChIKeyUDDGVHLEOCGEPI-UHFFFAOYSA-N
MW425.58 g/mol
LogP3.80
Rot. Bonds5

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

N-cyclopentyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide (PubChem CID 52999773) has the molecular formula C21H23N5OS2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
PubChem CID52999773
Molecular FormulaC21H23N5OS2
Molecular Weight425.58 g/mol
Exact Mass425.13
IUPAC NameN-cyclopentyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
SMILESO=C(CSc1ncnc2nc(N3CCc4ccccc4C3)sc12)NC1CCCC1
InChIInChI=1S/C21H23N5OS2/c27-17(24-16-7-3-4-8-16)12-28-20-18-19(22-13-23-20)25-21(29-18)26-10-9-14-5-1-2-6-15(14)11-26/h1-2,5-6,13,16H,3-4,7-12H2,(H,24,27)
InChIKeyUDDGVHLEOCGEPI-UHFFFAOYSA-N
XLogP3.80
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[[2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzamide
CID 51695303
2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 93062753
2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53073774
N-cyclopentyl-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 20933184
methyl 2-[[2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 93072186
N-(2-ethoxyphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072258
N-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999583
N-(2,3-dimethylphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072272
N-(4-bromophenyl)-2-[[2-(3-methylpiperidin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999721
N-(4-chlorophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072158
N-[(2-chlorophenyl)methyl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999533

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopentyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide (CID 52999773) is N-cyclopentyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide is O=C(CSc1ncnc2nc(N3CCc4ccccc4C3)sc12)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The InChIKey is UDDGVHLEOCGEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS2/c27-17(24-16-7-3-4-8-16)12-28-20-18-19(22-13-23-20)25-21(29-18)26-10-9-14-5-1-2-6-15(14)11-26/h1-2,5-6,13,16H,3-4,7-12H2,(H,24,27).
What are the key properties of N-cyclopentyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
N-cyclopentyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide has a molecular weight of 425.58 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide is sourced from PubChem (CID 52999773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).