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

C22H24N4O2S3 — CID 46287721

IUPACN-[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
SMILESCn1c(SCC(=O)NCCC2=CCCCC2)nc2c(sc(=S)n2-c2ccccc2)c1=O
InChIInChI=1S/C22H24N4O2S3/c1-25-20(28)18-19(26(22(29)31-18)16-10-6-3-7-11-16)24-21(25)30-14-17(27)23-13-12-15-8-4-2-5-9-15/h3,6-8,10-11H,2,4-5,9,12-14H2,1H3,(H,23,27)
InChIKeyVZEFYAHMNBENJD-UHFFFAOYSA-N
MW472.66 g/mol
LogP4.61
Rot. Bonds7

About 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

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 (PubChem CID 46287721) has the molecular formula C22H24N4O2S3 and a molecular weight of 472.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID46287721
Molecular FormulaC22H24N4O2S3
Molecular Weight472.66 g/mol
Exact Mass472.11
IUPAC NameN-[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
SMILESCn1c(SCC(=O)NCCC2=CCCCC2)nc2c(sc(=S)n2-c2ccccc2)c1=O
InChIInChI=1S/C22H24N4O2S3/c1-25-20(28)18-19(26(22(29)31-18)16-10-6-3-7-11-16)24-21(25)30-14-17(27)23-13-12-15-8-4-2-5-9-15/h3,6-8,10-11H,2,4-5,9,12-14H2,1H3,(H,23,27)
InChIKeyVZEFYAHMNBENJD-UHFFFAOYSA-N
XLogP4.61
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[[6-(4-fluorophenyl)-3-(2-methylphenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 3557047
N-[2-(cyclohexen-1-yl)ethyl]-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135885764
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2568377
N-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40659782
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-(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
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 16500215
2-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 53366362
2-[[3-(3,4-dimethylphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 5015082
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,3-diethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23765721
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(SCC(=O)NCCC2=CCCCC2)nc2c(sc(=S)n2-c2ccccc2)c1=O.
What is the InChIKey of 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?
The InChIKey is VZEFYAHMNBENJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S3/c1-25-20(28)18-19(26(22(29)31-18)16-10-6-3-7-11-16)24-21(25)30-14-17(27)23-13-12-15-8-4-2-5-9-15/h3,6-8,10-11H,2,4-5,9,12-14H2,1H3,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 472.66 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46287721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).