N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide

C22H16N6O2S — CID 122312391

IUPACN-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide
SMILESCc1nccn1-c1cc(Oc2ccc(NC(=O)c3ccc4ncsc4c3)cc2)ncn1
InChIInChI=1S/C22H16N6O2S/c1-14-23-8-9-28(14)20-11-21(25-12-24-20)30-17-5-3-16(4-6-17)27-22(29)15-2-7-18-19(10-15)31-13-26-18/h2-13H,1H3,(H,27,29)
InChIKeyROYRLDSJEBNAMR-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.63
Rot. Bonds5

About N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide

N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 122312391) has the molecular formula C22H16N6O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID122312391
Molecular FormulaC22H16N6O2S
Molecular Weight428.48 g/mol
Exact Mass428.11
IUPAC NameN-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide
SMILESCc1nccn1-c1cc(Oc2ccc(NC(=O)c3ccc4ncsc4c3)cc2)ncn1
InChIInChI=1S/C22H16N6O2S/c1-14-23-8-9-28(14)20-11-21(25-12-24-20)30-17-5-3-16(4-6-17)27-22(29)15-2-7-18-19(10-15)31-13-26-18/h2-13H,1H3,(H,27,29)
InChIKeyROYRLDSJEBNAMR-UHFFFAOYSA-N
XLogP4.63
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3,4-dimethyl-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122312229
N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide
CID 122311257
4-(dimethylamino)-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122312439
N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-pentoxybenzamide
CID 122312480
2-chloro-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122312242
2,5-dichloro-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]thiophene-3-carboxamide
CID 122312491
2-iodo-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122312575
2-methyl-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 122312432
1-(3-fluoro-4-methylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122312314
N-[4-[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-phenoxybenzamide
CID 122312815
N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-2-phenyltriazole-4-carboxamide
CID 122312385
1,3-benzothiazol-6-yl-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122338709

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide (CID 122312391) is N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide is Cc1nccn1-c1cc(Oc2ccc(NC(=O)c3ccc4ncsc4c3)cc2)ncn1.
What is the InChIKey of N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is ROYRLDSJEBNAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2S/c1-14-23-8-9-28(14)20-11-21(25-12-24-20)30-17-5-3-16(4-6-17)27-22(29)15-2-7-18-19(10-15)31-13-26-18/h2-13H,1H3,(H,27,29).
What are the key properties of N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide?
N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 428.48 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 122312391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).