N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide

C24H20N6O2S — CID 122311257

IUPACN-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide
SMILESCc1nn(-c2cc(Oc3ccc(NC(=O)c4ccc5ncsc5c4)cc3)ncn2)c(C)c1C
InChIInChI=1S/C24H20N6O2S/c1-14-15(2)29-30(16(14)3)22-11-23(26-12-25-22)32-19-7-5-18(6-8-19)28-24(31)17-4-9-20-21(10-17)33-13-27-20/h4-13H,1-3H3,(H,28,31)
InChIKeyTULOIZKQXRURNM-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.24
Rot. Bonds5

About N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide

N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 122311257) has the molecular formula C24H20N6O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID122311257
Molecular FormulaC24H20N6O2S
Molecular Weight456.53 g/mol
Exact Mass456.14
IUPAC NameN-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide
SMILESCc1nn(-c2cc(Oc3ccc(NC(=O)c4ccc5ncsc5c4)cc3)ncn2)c(C)c1C
InChIInChI=1S/C24H20N6O2S/c1-14-15(2)29-30(16(14)3)22-11-23(26-12-25-22)32-19-7-5-18(6-8-19)28-24(31)17-4-9-20-21(10-17)33-13-27-20/h4-13H,1-3H3,(H,28,31)
InChIKeyTULOIZKQXRURNM-UHFFFAOYSA-N
XLogP5.24
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide
CID 122312391
4-(trifluoromethoxy)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122311318
4-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]thiophene-2-carboxamide
CID 122311312
2-methyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122311091
2,2-diphenyl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]acetamide
CID 122311140
N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]cyclopentanecarboxamide
CID 122311087
1-(3-methylsulfanylphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122311234
3-iodo-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122311065
2-naphthalen-1-yl-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]acetamide
CID 122311281
(E)-3-(4-chlorophenyl)-N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 122311356
N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]ethanesulfonamide
CID 122311212
1-(5-chloro-2-methoxyphenyl)-3-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122311158

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide (CID 122311257) is N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide is Cc1nn(-c2cc(Oc3ccc(NC(=O)c4ccc5ncsc5c4)cc3)ncn2)c(C)c1C.
What is the InChIKey of N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is TULOIZKQXRURNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S/c1-14-15(2)29-30(16(14)3)22-11-23(26-12-25-22)32-19-7-5-18(6-8-19)28-24(31)17-4-9-20-21(10-17)33-13-27-20/h4-13H,1-3H3,(H,28,31).
What are the key properties of N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide?
N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 456.53 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 122311257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).