N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine

C22H15F3N6OS — CID 90467117

IUPACN-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine
SMILESCc1cc2[nH]c(-c3cccc(OC(F)(F)F)c3)nc2cc1Nc1nc(-c2cncnc2)cs1
InChIInChI=1S/C22H15F3N6OS/c1-12-5-17-18(29-20(28-17)13-3-2-4-15(6-13)32-22(23,24)25)7-16(12)30-21-31-19(10-33-21)14-8-26-11-27-9-14/h2-11H,1H3,(H,28,29)(H,30,31)
InChIKeyOJQMJOTUXMVUPE-UHFFFAOYSA-N
MW468.46 g/mol
LogP6.09
Rot. Bonds5

About N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine

N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine (PubChem CID 90467117) has the molecular formula C22H15F3N6OS and a molecular weight of 468.46 g/mol. Its IUPAC name is N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine
PubChem CID90467117
Molecular FormulaC22H15F3N6OS
Molecular Weight468.46 g/mol
Exact Mass468.10
IUPAC NameN-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine
SMILESCc1cc2[nH]c(-c3cccc(OC(F)(F)F)c3)nc2cc1Nc1nc(-c2cncnc2)cs1
InChIInChI=1S/C22H15F3N6OS/c1-12-5-17-18(29-20(28-17)13-3-2-4-15(6-13)32-22(23,24)25)7-16(12)30-21-31-19(10-33-21)14-8-26-11-27-9-14/h2-11H,1H3,(H,28,29)(H,30,31)
InChIKeyOJQMJOTUXMVUPE-UHFFFAOYSA-N
XLogP6.09
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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US10202370, Example 037
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US10202370, Example 067
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US10202370, Example 092
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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine (CID 90467117) is N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine is Cc1cc2[nH]c(-c3cccc(OC(F)(F)F)c3)nc2cc1Nc1nc(-c2cncnc2)cs1.
What is the InChIKey of N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine?
The InChIKey is OJQMJOTUXMVUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6OS/c1-12-5-17-18(29-20(28-17)13-3-2-4-15(6-13)32-22(23,24)25)7-16(12)30-21-31-19(10-33-21)14-8-26-11-27-9-14/h2-11H,1H3,(H,28,29)(H,30,31).
What are the key properties of N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine?
N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine has a molecular weight of 468.46 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-yl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 90467117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).