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

C21H18ClN5OS2 — CID 52999810

IUPAC2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESCN(Cc1ccccc1)c1nc2ncnc(SCC(=O)Nc3ccc(Cl)cc3)c2s1
InChIInChI=1S/C21H18ClN5OS2/c1-27(11-14-5-3-2-4-6-14)21-26-19-18(30-21)20(24-13-23-19)29-12-17(28)25-16-9-7-15(22)8-10-16/h2-10,13H,11-12H2,1H3,(H,25,28)
InChIKeyONWIVOKYAPLJQB-UHFFFAOYSA-N
MW456.00 g/mol
LogP5.11
Rot. Bonds7

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

2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (PubChem CID 52999810) has the molecular formula C21H18ClN5OS2 and a molecular weight of 456.00 g/mol. Its IUPAC name is 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
PubChem CID52999810
Molecular FormulaC21H18ClN5OS2
Molecular Weight456.00 g/mol
Exact Mass455.06
IUPAC Name2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESCN(Cc1ccccc1)c1nc2ncnc(SCC(=O)Nc3ccc(Cl)cc3)c2s1
InChIInChI=1S/C21H18ClN5OS2/c1-27(11-14-5-3-2-4-6-14)21-26-19-18(30-21)20(24-13-23-19)29-12-17(28)25-16-9-7-15(22)8-10-16/h2-10,13H,11-12H2,1H3,(H,25,28)
InChIKeyONWIVOKYAPLJQB-UHFFFAOYSA-N
XLogP5.11
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.00
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-phenylacetamide
CID 52999806
2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 52999815
2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 52999862
N-[2-(4-chlorophenyl)ethyl]-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999443
2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 53073720
N-(1,3-benzodioxol-5-yl)-2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 52999409
N-(4-chlorophenyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 93072158
methyl 2-[[2-[[2-(dimethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 52999413
N-(4-chlorophenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2362180
2-[2-[benzyl(methyl)amino]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 51363470
N-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999583
3-[benzyl(methyl)amino]-N-(4-chlorophenyl)propanamide
CID 882844

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (CID 52999810) is 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is CN(Cc1ccccc1)c1nc2ncnc(SCC(=O)Nc3ccc(Cl)cc3)c2s1.
What is the InChIKey of 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The InChIKey is ONWIVOKYAPLJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS2/c1-27(11-14-5-3-2-4-6-14)21-26-19-18(30-21)20(24-13-23-19)29-12-17(28)25-16-9-7-15(22)8-10-16/h2-10,13H,11-12H2,1H3,(H,25,28).
What are the key properties of 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-chlorophenyl)acetamide has a molecular weight of 456.00 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[benzyl(methyl)amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 52999810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).