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

C21H22F3N5O2S2 — CID 53205930

IUPAC2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2nc(N(CC)CC)sc2c1=O
InChIInChI=1S/C21H22F3N5O2S2/c1-4-10-29-18(31)16-17(26-19(33-16)28(5-2)6-3)27-20(29)32-12-15(30)25-14-9-7-8-13(11-14)21(22,23)24/h4,7-9,11H,1,5-6,10,12H2,2-3H3,(H,25,30)
InChIKeyGTZGSWKYNPNSNM-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.63
Rot. Bonds9

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

2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 53205930) has the molecular formula C21H22F3N5O2S2 and a molecular weight of 497.57 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-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID53205930
Molecular FormulaC21H22F3N5O2S2
Molecular Weight497.57 g/mol
Exact Mass497.12
IUPAC Name2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2nc(N(CC)CC)sc2c1=O
InChIInChI=1S/C21H22F3N5O2S2/c1-4-10-29-18(31)16-17(26-19(33-16)28(5-2)6-3)27-20(29)32-12-15(30)25-14-9-7-8-13(11-14)21(22,23)24/h4,7-9,11H,1,5-6,10,12H2,2-3H3,(H,25,30)
InChIKeyGTZGSWKYNPNSNM-UHFFFAOYSA-N
XLogP4.63
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.63
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-(2,4-dimethylphenyl)acetamide
CID 53205898
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
N-(3-ethylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205992
2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 5104731
2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4592303
N-(3-acetylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205973
2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1251872
2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17304278
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3929336
N-(4-ethoxyphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 3959524
2-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3979903

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-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]acetamide (CID 53205930) is 2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]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-[3-(trifluoromethyl)phenyl]acetamide is C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)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-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GTZGSWKYNPNSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S2/c1-4-10-29-18(31)16-17(26-19(33-16)28(5-2)6-3)27-20(29)32-12-15(30)25-14-9-7-8-13(11-14)21(22,23)24/h4,7-9,11H,1,5-6,10,12H2,2-3H3,(H,25,30).
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-[3-(trifluoromethyl)phenyl]acetamide?
2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 497.57 g/mol, XLogP of 4.63, 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-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 53205930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).