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

C22H27N5O3S2 — CID 53205933

IUPAC2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccc(OC)cc2)nc2nc(N(CC)CC)sc2c1=O
InChIInChI=1S/C22H27N5O3S2/c1-5-12-27-20(29)18-19(24-21(32-18)26(6-2)7-3)25-22(27)31-14-17(28)23-13-15-8-10-16(30-4)11-9-15/h5,8-11H,1,6-7,12-14H2,2-4H3,(H,23,28)
InChIKeyFJVUVGJBZYJDHU-UHFFFAOYSA-N
MW473.62 g/mol
LogP3.30
Rot. Bonds11

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

2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 53205933) has the molecular formula C22H27N5O3S2 and a molecular weight of 473.62 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-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID53205933
Molecular FormulaC22H27N5O3S2
Molecular Weight473.62 g/mol
Exact Mass473.16
IUPAC Name2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccc(OC)cc2)nc2nc(N(CC)CC)sc2c1=O
InChIInChI=1S/C22H27N5O3S2/c1-5-12-27-20(29)18-19(24-21(32-18)26(6-2)7-3)25-22(27)31-14-17(28)23-13-15-8-10-16(30-4)11-9-15/h5,8-11H,1,6-7,12-14H2,2-4H3,(H,23,28)
InChIKeyFJVUVGJBZYJDHU-UHFFFAOYSA-N
XLogP3.30
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[3-(trifluoromethyl)phenyl]acetamide
CID 53205930
N-[(4-fluorophenyl)methyl]-2-[(7-oxo-6-prop-2-enyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53206030
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 18074706
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 41100510
N-benzyl-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640392
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 27944082
4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide
CID 16537815
N-(furan-2-ylmethyl)-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53206001
N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 50819755
N-[(4-methoxyphenyl)methyl]-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 18776898

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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]acetamide (CID 53205933) is 2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]acetamide is C=CCn1c(SCC(=O)NCc2ccc(OC)cc2)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-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is FJVUVGJBZYJDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S2/c1-5-12-27-20(29)18-19(24-21(32-18)26(6-2)7-3)25-22(27)31-14-17(28)23-13-15-8-10-16(30-4)11-9-15/h5,8-11H,1,6-7,12-14H2,2-4H3,(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-[(4-methoxyphenyl)methyl]acetamide?
2-[[2-(diethylamino)-7-oxo-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 473.62 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 53205933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).