N-(1,3-benzothiazol-2-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-phenylethyl)acetamide

C22H20N4O3S — CID 55667085

IUPACN-(1,3-benzothiazol-2-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-phenylethyl)acetamide
SMILESCn1c(=O)ccn(CC(=O)N(CCc2ccccc2)c2nc3ccccc3s2)c1=O
InChIInChI=1S/C22H20N4O3S/c1-24-19(27)12-13-25(22(24)29)15-20(28)26(14-11-16-7-3-2-4-8-16)21-23-17-9-5-6-10-18(17)30-21/h2-10,12-13H,11,14-15H2,1H3
InChIKeyKGNNKVPAAGQLAG-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.43
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-phenylethyl)acetamide

N-(1,3-benzothiazol-2-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-phenylethyl)acetamide (PubChem CID 55667085) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-phenylethyl)acetamide
PubChem CID55667085
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-phenylethyl)acetamide
SMILESCn1c(=O)ccn(CC(=O)N(CCc2ccccc2)c2nc3ccccc3s2)c1=O
InChIInChI=1S/C22H20N4O3S/c1-24-19(27)12-13-25(22(24)29)15-20(28)26(14-11-16-7-3-2-4-8-16)21-23-17-9-5-6-10-18(17)30-21/h2-10,12-13H,11,14-15H2,1H3
InChIKeyKGNNKVPAAGQLAG-UHFFFAOYSA-N
XLogP2.43
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide
CID 112763403
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CID 55335327
N-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)-2-(2-phenylphenoxy)acetamide
CID 2447092
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylpropanamide
CID 7577533
N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzamide
CID 16548881
N-(1,3-benzothiazol-2-yl)-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-phenylethyl)acetamide
CID 55335287
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 18141671
N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460060
N-(1,3-benzothiazol-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide
CID 60554252
2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium
CID 7294716
N-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 55536976
N-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-phenylethyl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-phenylethyl)acetamide (CID 55667085) is N-(1,3-benzothiazol-2-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-phenylethyl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-phenylethyl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-phenylethyl)acetamide is Cn1c(=O)ccn(CC(=O)N(CCc2ccccc2)c2nc3ccccc3s2)c1=O.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-phenylethyl)acetamide?
The InChIKey is KGNNKVPAAGQLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-24-19(27)12-13-25(22(24)29)15-20(28)26(14-11-16-7-3-2-4-8-16)21-23-17-9-5-6-10-18(17)30-21/h2-10,12-13H,11,14-15H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-phenylethyl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-phenylethyl)acetamide has a molecular weight of 420.49 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 55667085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).