2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide

C22H27N5O2S2 — CID 53205898

IUPAC2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2nc(N(CC)CC)sc2c1=O
InChIInChI=1S/C22H27N5O2S2/c1-6-11-27-20(29)18-19(24-21(31-18)26(7-2)8-3)25-22(27)30-13-17(28)23-16-10-9-14(4)12-15(16)5/h6,9-10,12H,1,7-8,11,13H2,2-5H3,(H,23,28)
InChIKeyWSPLAADNFUTWPT-UHFFFAOYSA-N
MW457.63 g/mol
LogP4.23
Rot. Bonds9

About 2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide

2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 53205898) has the molecular formula C22H27N5O2S2 and a molecular weight of 457.63 g/mol. Its IUPAC name is 2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID53205898
Molecular FormulaC22H27N5O2S2
Molecular Weight457.63 g/mol
Exact Mass457.16
IUPAC Name2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2nc(N(CC)CC)sc2c1=O
InChIInChI=1S/C22H27N5O2S2/c1-6-11-27-20(29)18-19(24-21(31-18)26(7-2)8-3)25-22(27)30-13-17(28)23-16-10-9-14(4)12-15(16)5/h6,9-10,12H,1,7-8,11,13H2,2-5H3,(H,23,28)
InChIKeyWSPLAADNFUTWPT-UHFFFAOYSA-N
XLogP4.23
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53205904
2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53205930
2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53205933
2-[[2-(diethylamino)-7-oxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 53205488
N-(2,4-dimethylphenyl)-2-[[6-ethyl-2-(4-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 53205629
2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 53205989
N-(2,4-dimethylphenyl)-2-[(4-oxo-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetamide
CID 7501709
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-(2,4-dimethylphenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198569
N-(2,4-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6465543
N-(2-methylphenyl)-2-(4-oxo-3-prop-2-enylpyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 38836190
N-(2-chlorophenyl)-2-[[2-(diethylamino)-7-oxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 53205470

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide (CID 53205898) is 2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2nc(N(CC)CC)sc2c1=O.
What is the InChIKey of 2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is WSPLAADNFUTWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S2/c1-6-11-27-20(29)18-19(24-21(31-18)26(7-2)8-3)25-22(27)30-13-17(28)23-16-10-9-14(4)12-15(16)5/h6,9-10,12H,1,7-8,11,13H2,2-5H3,(H,23,28).
What are the key properties of 2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide?
2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 457.63 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 53205898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).