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

C28H25F3N6OS — CID 90466086

IUPACN-[6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCc1cc2[nH]c(-c3cc(CN4CCOCC4)cc(C(F)(F)F)c3)nc2cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C28H25F3N6OS/c1-17-9-23-24(13-22(17)35-27-36-25(16-39-27)19-3-2-4-32-14-19)34-26(33-23)20-10-18(11-21(12-20)28(29,30)31)15-37-5-7-38-8-6-37/h2-4,9-14,16H,5-8,15H2,1H3,(H,33,34)(H,35,36)
InChIKeyUHFXBTHPZIOOCI-UHFFFAOYSA-N
MW550.61 g/mol
LogP6.65
Rot. Bonds6

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

N-[6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 90466086) has the molecular formula C28H25F3N6OS and a molecular weight of 550.61 g/mol. Its IUPAC name is N-[6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID90466086
Molecular FormulaC28H25F3N6OS
Molecular Weight550.61 g/mol
Exact Mass550.18
IUPAC NameN-[6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCc1cc2[nH]c(-c3cc(CN4CCOCC4)cc(C(F)(F)F)c3)nc2cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C28H25F3N6OS/c1-17-9-23-24(13-22(17)35-27-36-25(16-39-27)19-3-2-4-32-14-19)34-26(33-23)20-10-18(11-21(12-20)28(29,30)31)15-37-5-7-38-8-6-37/h2-4,9-14,16H,5-8,15H2,1H3,(H,33,34)(H,35,36)
InChIKeyUHFXBTHPZIOOCI-UHFFFAOYSA-N
XLogP6.65
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 90466086) is N-[6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine is Cc1cc2[nH]c(-c3cc(CN4CCOCC4)cc(C(F)(F)F)c3)nc2cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of N-[6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is UHFXBTHPZIOOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6OS/c1-17-9-23-24(13-22(17)35-27-36-25(16-39-27)19-3-2-4-32-14-19)34-26(33-23)20-10-18(11-21(12-20)28(29,30)31)15-37-5-7-38-8-6-37/h2-4,9-14,16H,5-8,15H2,1H3,(H,33,34)(H,35,36).
What are the key properties of N-[6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
N-[6-methyl-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 550.61 g/mol, XLogP of 6.65, 6 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-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 90466086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).