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

C21H24N4O2S3 — CID 27509821

IUPACN-cyclohexyl-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(=S)sc3c(=O)n(C)c(SCC(=O)NC4CCCCC4)nc32)cc1
InChIInChI=1S/C21H24N4O2S3/c1-13-8-10-15(11-9-13)25-18-17(30-21(25)28)19(27)24(2)20(23-18)29-12-16(26)22-14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,22,26)
InChIKeyKGSXPNPDINMZSB-UHFFFAOYSA-N
MW460.65 g/mol
LogP4.36
Rot. Bonds5

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

N-cyclohexyl-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 27509821) has the molecular formula C21H24N4O2S3 and a molecular weight of 460.65 g/mol. Its IUPAC name is N-cyclohexyl-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
PubChem CID27509821
Molecular FormulaC21H24N4O2S3
Molecular Weight460.65 g/mol
Exact Mass460.11
IUPAC NameN-cyclohexyl-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(=S)sc3c(=O)n(C)c(SCC(=O)NC4CCCCC4)nc32)cc1
InChIInChI=1S/C21H24N4O2S3/c1-13-8-10-15(11-9-13)25-18-17(30-21(25)28)19(27)24(2)20(23-18)29-12-16(26)22-14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,22,26)
InChIKeyKGSXPNPDINMZSB-UHFFFAOYSA-N
XLogP4.36
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.65
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-[[6-methyl-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 46287777
2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 46287748
N-(2-ethylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 46287752
N-(4-ethoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 46287766
N-(3-acetylphenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 46287764
2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-cyclohexylacetamide
CID 135893706
N-[2-(cyclohexen-1-yl)ethyl]-2-[(6-methyl-7-oxo-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 46287721
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 46287737
2-[[3-(4-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 5061968
2-[[3-(4-ethoxyphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4999746
N-cyclohexyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 23904957
2-[[3-(4-chloro-3-methylphenyl)-6-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 3557044

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 27509821) is N-cyclohexyl-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is Cc1ccc(-n2c(=S)sc3c(=O)n(C)c(SCC(=O)NC4CCCCC4)nc32)cc1.
What is the InChIKey of N-cyclohexyl-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The InChIKey is KGSXPNPDINMZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S3/c1-13-8-10-15(11-9-13)25-18-17(30-21(25)28)19(27)24(2)20(23-18)29-12-16(26)22-14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,22,26).
What are the key properties of N-cyclohexyl-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 460.65 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 27509821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).