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

C22H24N4O3S3 — CID 135885764

IUPACN-[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
SMILESCOc1cccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)NCCC4=CCCCC4)nc32)c1
InChIInChI=1S/C22H24N4O3S3/c1-29-16-9-5-8-15(12-16)26-19-18(32-22(26)30)20(28)25-21(24-19)31-13-17(27)23-11-10-14-6-3-2-4-7-14/h5-6,8-9,12H,2-4,7,10-11,13H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyFHJNGUMZAIPMPZ-UHFFFAOYSA-N
MW488.66 g/mol
LogP4.61
Rot. Bonds8

About 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

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 (PubChem CID 135885764) has the molecular formula C22H24N4O3S3 and a molecular weight of 488.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID135885764
Molecular FormulaC22H24N4O3S3
Molecular Weight488.66 g/mol
Exact Mass488.10
IUPAC NameN-[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
SMILESCOc1cccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)NCCC4=CCCCC4)nc32)c1
InChIInChI=1S/C22H24N4O3S3/c1-29-16-9-5-8-15(12-16)26-19-18(32-22(26)30)20(28)25-21(24-19)31-13-17(27)23-11-10-14-6-3-2-4-7-14/h5-6,8-9,12H,2-4,7,10-11,13H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyFHJNGUMZAIPMPZ-UHFFFAOYSA-N
XLogP4.61
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 54.61
H-Bond Donors ≤ 52
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-ethylphenyl)-2-[[3-(3-methoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135951256
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
2-[[3-(4-ethylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 135521995
2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 135951232
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-imino-5-(3-methoxyphenyl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135485423
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-methylphenyl)-2-[(7-oxo-3-phenyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 135951373
N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 135951404
2-[[3-(4-chlorophenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135908835
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 6411327
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16898845
2-[[3-(4-ethoxyphenyl)-7-oxo-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 136874941

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)NCCC4=CCCCC4)nc32)c1.
What is the InChIKey of 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?
The InChIKey is FHJNGUMZAIPMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S3/c1-29-16-9-5-8-15(12-16)26-19-18(32-22(26)30)20(28)25-21(24-19)31-13-17(27)23-11-10-14-6-3-2-4-7-14/h5-6,8-9,12H,2-4,7,10-11,13H2,1H3,(H,23,27)(H,24,25,28).
What are the key properties of 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?
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 has a molecular weight of 488.66 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135885764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).