N-(1,3-benzodioxol-5-yl)-2-[6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-1-yl]acetamide

C22H16N4O4S — CID 53168620

IUPACN-(1,3-benzodioxol-5-yl)-2-[6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-1-yl]acetamide
SMILESO=C(Cn1cncc(-c2nc(-c3ccccc3)cs2)c1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H16N4O4S/c27-20(24-15-6-7-18-19(8-15)30-13-29-18)10-26-12-23-9-16(22(26)28)21-25-17(11-31-21)14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H,24,27)
InChIKeyGKXMVPPHOPRDMR-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.40
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-1-yl]acetamide (PubChem CID 53168620) has the molecular formula C22H16N4O4S and a molecular weight of 432.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-1-yl]acetamide
PubChem CID53168620
Molecular FormulaC22H16N4O4S
Molecular Weight432.46 g/mol
Exact Mass432.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-1-yl]acetamide
SMILESO=C(Cn1cncc(-c2nc(-c3ccccc3)cs2)c1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H16N4O4S/c27-20(24-15-6-7-18-19(8-15)30-13-29-18)10-26-12-23-9-16(22(26)28)21-25-17(11-31-21)14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H,24,27)
InChIKeyGKXMVPPHOPRDMR-UHFFFAOYSA-N
XLogP3.40
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-ethylphenyl)-2-[6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-1-yl]acetamide
CID 53168605
N-(1,3-benzodioxol-5-yl)-3-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 110426325
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 9450450
N-(1,3-benzodioxol-5-yl)-2-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetamide
CID 647105
N-(1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 53086674
N-(1,3-benzodioxol-5-yl)-2-(3-ethyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 27374639
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55824767
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenyl-1,3-thiazol-4-yl)propanamide
CID 110332912
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 714396
2-[5-(2-aminophenyl)tetrazol-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 859093
N-(3,4-difluorophenyl)-2-[2-(4-phenyl-1,3-thiazol-2-yl)pyrrol-1-yl]acetamide
CID 50837076
N-(1,3-benzodioxol-5-yl)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 110426329

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-1-yl]acetamide (CID 53168620) is N-(1,3-benzodioxol-5-yl)-2-[6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-1-yl]acetamide is O=C(Cn1cncc(-c2nc(-c3ccccc3)cs2)c1=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-1-yl]acetamide?
The InChIKey is GKXMVPPHOPRDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4S/c27-20(24-15-6-7-18-19(8-15)30-13-29-18)10-26-12-23-9-16(22(26)28)21-25-17(11-31-21)14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-1-yl]acetamide has a molecular weight of 432.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[6-oxo-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-1-yl]acetamide is sourced from PubChem (CID 53168620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).