N-(1,3-benzothiazol-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide

C28H28N6OS — CID 60554252

IUPACN-(1,3-benzothiazol-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)N(CCc3ccccc3)c3nc4ccccc4s3)c2C)n1
InChIInChI=1S/C28H28N6OS/c1-18-16-19(2)30-27(29-18)34-21(4)23(20(3)32-34)17-26(35)33(15-14-22-10-6-5-7-11-22)28-31-24-12-8-9-13-25(24)36-28/h5-13,16H,14-15,17H2,1-4H3
InChIKeyDBXFQBLCIVKEHH-UHFFFAOYSA-N
MW496.64 g/mol
LogP5.32
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide

N-(1,3-benzothiazol-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide (PubChem CID 60554252) has the molecular formula C28H28N6OS and a molecular weight of 496.64 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide
PubChem CID60554252
Molecular FormulaC28H28N6OS
Molecular Weight496.64 g/mol
Exact Mass496.20
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)N(CCc3ccccc3)c3nc4ccccc4s3)c2C)n1
InChIInChI=1S/C28H28N6OS/c1-18-16-19(2)30-27(29-18)34-21(4)23(20(3)32-34)17-26(35)33(15-14-22-10-6-5-7-11-22)28-31-24-12-8-9-13-25(24)36-28/h5-13,16H,14-15,17H2,1-4H3
InChIKeyDBXFQBLCIVKEHH-UHFFFAOYSA-N
XLogP5.32
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 52572318
2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium
CID 7294716
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-3-hydroxy-1-phenylpropyl]-N-methylacetamide
CID 97069291
N-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7915812
N-(1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(2-phenylethyl)benzamide
CID 26115691
N-(1,3-benzothiazol-2-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-phenylethyl)acetamide
CID 55667085
N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide
CID 112763403
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylpropanamide
CID 7577533
N-(1,3-benzothiazol-2-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyethyl)acetamide
CID 55545821
N-[2-(diethylamino)-2-oxoethyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide
CID 39949622
N-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)-2-(2-phenylphenoxy)acetamide
CID 2447092
N-(1,3-benzothiazol-2-yl)-2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-(2-phenylethyl)acetamide
CID 55335327

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide (CID 60554252) is N-(1,3-benzothiazol-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide is Cc1cc(C)nc(-n2nc(C)c(CC(=O)N(CCc3ccccc3)c3nc4ccccc4s3)c2C)n1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is DBXFQBLCIVKEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6OS/c1-18-16-19(2)30-27(29-18)34-21(4)23(20(3)32-34)17-26(35)33(15-14-22-10-6-5-7-11-22)28-31-24-12-8-9-13-25(24)36-28/h5-13,16H,14-15,17H2,1-4H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 496.64 g/mol, XLogP of 5.32, 7 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-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 60554252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).