N-[(2-chlorophenyl)methyl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide

C18H18ClN5OS3 — CID 52999533

IUPACN-[(2-chlorophenyl)methyl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
SMILESO=C(CSc1ncnc2nc(N3CCSCC3)sc12)NCc1ccccc1Cl
InChIInChI=1S/C18H18ClN5OS3/c19-13-4-2-1-3-12(13)9-20-14(25)10-27-17-15-16(21-11-22-17)23-18(28-15)24-5-7-26-8-6-24/h1-4,11H,5-10H2,(H,20,25)
InChIKeyWYUUEMZLTKWNDD-UHFFFAOYSA-N
MW452.03 g/mol
LogP3.70
Rot. Bonds6

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

N-[(2-chlorophenyl)methyl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide (PubChem CID 52999533) has the molecular formula C18H18ClN5OS3 and a molecular weight of 452.03 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
PubChem CID52999533
Molecular FormulaC18H18ClN5OS3
Molecular Weight452.03 g/mol
Exact Mass451.04
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
SMILESO=C(CSc1ncnc2nc(N3CCSCC3)sc12)NCc1ccccc1Cl
InChIInChI=1S/C18H18ClN5OS3/c19-13-4-2-1-3-12(13)9-20-14(25)10-27-17-15-16(21-11-22-17)23-18(28-15)24-5-7-26-8-6-24/h1-4,11H,5-10H2,(H,20,25)
InChIKeyWYUUEMZLTKWNDD-UHFFFAOYSA-N
XLogP3.70
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.03
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(furan-2-ylmethyl)-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 53073729
2-[[2-(azepan-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53073774
N-[(4-chlorophenyl)methyl]-2-[[2-[(3R)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072239
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]ethanone
CID 52999540
N-[(2-chlorophenyl)methyl]-2-(2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785159
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-(3-ethylphenyl)-2-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999475
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-chlorophenyl)methyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 1405254
N-(2,5-dimethoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999581
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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide (CID 52999533) is N-[(2-chlorophenyl)methyl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide is O=C(CSc1ncnc2nc(N3CCSCC3)sc12)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide?
The InChIKey is WYUUEMZLTKWNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5OS3/c19-13-4-2-1-3-12(13)9-20-14(25)10-27-17-15-16(21-11-22-17)23-18(28-15)24-5-7-26-8-6-24/h1-4,11H,5-10H2,(H,20,25).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide has a molecular weight of 452.03 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[(2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide is sourced from PubChem (CID 52999533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).