N-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine

C22H15F3N6S — CID 90466814

IUPACN-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCc1cc2[nH]c(-c3cncc(C(F)(F)F)c3)nc2cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C22H15F3N6S/c1-12-5-17-18(29-20(28-17)14-6-15(10-27-9-14)22(23,24)25)7-16(12)30-21-31-19(11-32-21)13-3-2-4-26-8-13/h2-11H,1H3,(H,28,29)(H,30,31)
InChIKeyIBLMCGFQHSNLHW-UHFFFAOYSA-N
MW452.47 g/mol
LogP6.21
Rot. Bonds4

About N-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine

N-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 90466814) has the molecular formula C22H15F3N6S and a molecular weight of 452.47 g/mol. Its IUPAC name is N-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID90466814
Molecular FormulaC22H15F3N6S
Molecular Weight452.47 g/mol
Exact Mass452.10
IUPAC NameN-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCc1cc2[nH]c(-c3cncc(C(F)(F)F)c3)nc2cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C22H15F3N6S/c1-12-5-17-18(29-20(28-17)14-6-15(10-27-9-14)22(23,24)25)7-16(12)30-21-31-19(11-32-21)13-3-2-4-26-8-13/h2-11H,1H3,(H,28,29)(H,30,31)
InChIKeyIBLMCGFQHSNLHW-UHFFFAOYSA-N
XLogP6.21
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 90466814) is N-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine is Cc1cc2[nH]c(-c3cncc(C(F)(F)F)c3)nc2cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of N-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is IBLMCGFQHSNLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6S/c1-12-5-17-18(29-20(28-17)14-6-15(10-27-9-14)22(23,24)25)7-16(12)30-21-31-19(11-32-21)13-3-2-4-26-8-13/h2-11H,1H3,(H,28,29)(H,30,31).
What are the key properties of N-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
N-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 452.47 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 90466814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).