N-(3-chloro-4-methylphenyl)-2-[(6-methyl-7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide

C20H22ClN5O2S2 — CID 53205535

IUPACN-(3-chloro-4-methylphenyl)-2-[(6-methyl-7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3nc(N4CCCCC4)sc3c(=O)n2C)cc1Cl
InChIInChI=1S/C20H22ClN5O2S2/c1-12-6-7-13(10-14(12)21)22-15(27)11-29-19-23-17-16(18(28)25(19)2)30-20(24-17)26-8-4-3-5-9-26/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,22,27)
InChIKeyAAJHIBHHKKRROT-UHFFFAOYSA-N
MW464.02 g/mol
LogP4.07
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-2-[(6-methyl-7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[(6-methyl-7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (PubChem CID 53205535) has the molecular formula C20H22ClN5O2S2 and a molecular weight of 464.02 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(6-methyl-7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[(6-methyl-7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
PubChem CID53205535
Molecular FormulaC20H22ClN5O2S2
Molecular Weight464.02 g/mol
Exact Mass463.09
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(6-methyl-7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3nc(N4CCCCC4)sc3c(=O)n2C)cc1Cl
InChIInChI=1S/C20H22ClN5O2S2/c1-12-6-7-13(10-14(12)21)22-15(27)11-29-19-23-17-16(18(28)25(19)2)30-20(24-17)26-8-4-3-5-9-26/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,22,27)
InChIKeyAAJHIBHHKKRROT-UHFFFAOYSA-N
XLogP4.07
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.02
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-fluoro-4-methylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205979
2-[(6-ethyl-7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 53205772
N-(3-chloro-4-methylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40949396
N-(5-chloro-2-methylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205963
N-(3,5-dimethylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205596
N-(2-chloro-4-methylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205612
N-(3-methoxyphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205560
N-(2-chloro-4-methylphenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205875
N-(3-methylsulfanylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205606
N-(2,6-dimethylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205607
N-(3-acetylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205973
N-(3-chloro-4-methylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20933944

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(6-methyl-7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(6-methyl-7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (CID 53205535) is N-(3-chloro-4-methylphenyl)-2-[(6-methyl-7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(6-methyl-7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(6-methyl-7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nc3nc(N4CCCCC4)sc3c(=O)n2C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(6-methyl-7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The InChIKey is AAJHIBHHKKRROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S2/c1-12-6-7-13(10-14(12)21)22-15(27)11-29-19-23-17-16(18(28)25(19)2)30-20(24-17)26-8-4-3-5-9-26/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,22,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(6-methyl-7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[(6-methyl-7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide has a molecular weight of 464.02 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[(6-methyl-7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 53205535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).