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

C21H24N4O2S3 — CID 46287777

IUPACN-cyclohexyl-2-[[6-methyl-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1c(=S)sc2c(=O)n(C)c(SCC(=O)NC3CCCCC3)nc21
InChIInChI=1S/C21H24N4O2S3/c1-13-8-6-7-11-15(13)25-18-17(30-21(25)28)19(27)24(2)20(23-18)29-12-16(26)22-14-9-4-3-5-10-14/h6-8,11,14H,3-5,9-10,12H2,1-2H3,(H,22,26)
InChIKeyFQAAPIBEMXMGOQ-UHFFFAOYSA-N
MW460.65 g/mol
LogP4.36
Rot. Bonds5

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

N-cyclohexyl-2-[[6-methyl-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 46287777) has the molecular formula C21H24N4O2S3 and a molecular weight of 460.65 g/mol. Its IUPAC name is N-cyclohexyl-2-[[6-methyl-3-(2-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-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
PubChem CID46287777
Molecular FormulaC21H24N4O2S3
Molecular Weight460.65 g/mol
Exact Mass460.11
IUPAC NameN-cyclohexyl-2-[[6-methyl-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCc1ccccc1-n1c(=S)sc2c(=O)n(C)c(SCC(=O)NC3CCCCC3)nc21
InChIInChI=1S/C21H24N4O2S3/c1-13-8-6-7-11-15(13)25-18-17(30-21(25)28)19(27)24(2)20(23-18)29-12-16(26)22-14-9-4-3-5-10-14/h6-8,11,14H,3-5,9-10,12H2,1-2H3,(H,22,26)
InChIKeyFQAAPIBEMXMGOQ-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-(4-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 27509821
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
N-cyclohexyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2986131
N-cyclooctyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41425166
3-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5060516
3-(2-methylphenyl)-5-phenacylsulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3308487
N-cyclopropyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588477
3-(2,4-dimethylphenyl)-6-(2-methylphenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 4058462
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-cyclohexyl-2-[3-(2,3-dimethylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50926390
N-cyclopentyl-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816457

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[6-methyl-3-(2-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-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 46287777) is N-cyclohexyl-2-[[6-methyl-3-(2-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-(2-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-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is Cc1ccccc1-n1c(=S)sc2c(=O)n(C)c(SCC(=O)NC3CCCCC3)nc21.
What is the InChIKey of N-cyclohexyl-2-[[6-methyl-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The InChIKey is FQAAPIBEMXMGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S3/c1-13-8-6-7-11-15(13)25-18-17(30-21(25)28)19(27)24(2)20(23-18)29-12-16(26)22-14-9-4-3-5-10-14/h6-8,11,14H,3-5,9-10,12H2,1-2H3,(H,22,26).
What are the key properties of N-cyclohexyl-2-[[6-methyl-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[6-methyl-3-(2-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-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 46287777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).