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

C25H20F3N5OS — CID 121363102

IUPACN-[1-ethyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCCn1c(-c2cccc(OC(F)(F)F)c2)nc2cc(Nc3nc(-c4cccnc4)cs3)c(C)cc21
InChIInChI=1S/C25H20F3N5OS/c1-3-33-22-10-15(2)19(31-24-32-21(14-35-24)17-7-5-9-29-13-17)12-20(22)30-23(33)16-6-4-8-18(11-16)34-25(26,27)28/h4-14H,3H2,1-2H3,(H,31,32)
InChIKeyOOZQDZSJBDCIIL-UHFFFAOYSA-N
MW495.53 g/mol
LogP7.19
Rot. Bonds6

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

N-[1-ethyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 121363102) has the molecular formula C25H20F3N5OS and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[1-ethyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[1-ethyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID121363102
Molecular FormulaC25H20F3N5OS
Molecular Weight495.53 g/mol
Exact Mass495.13
IUPAC NameN-[1-ethyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCCn1c(-c2cccc(OC(F)(F)F)c2)nc2cc(Nc3nc(-c4cccnc4)cs3)c(C)cc21
InChIInChI=1S/C25H20F3N5OS/c1-3-33-22-10-15(2)19(31-24-32-21(14-35-24)17-7-5-9-29-13-17)12-20(22)30-23(33)16-6-4-8-18(11-16)34-25(26,27)28/h4-14H,3H2,1-2H3,(H,31,32)
InChIKeyOOZQDZSJBDCIIL-UHFFFAOYSA-N
XLogP7.19
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 2877432
US10202370, Example 026
CID 90466229
US10202370, Example 047
CID 90466812
US10202370, Example 073
CID 90467414
US10202370, Example 081
CID 90467541
US10202370, Example 082
CID 90467684
US10202370, Example 083
CID 90467685
US10202370, Example 086
CID 90467686
US10202370, Example 084
CID 90467687
US10202370, Example 085
CID 90467688
US10202370, Example 093
CID 90467824
US10202370, Example 103
CID 90467965

Frequently Asked Questions

What is the IUPAC name of N-[1-ethyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[1-ethyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 121363102) is N-[1-ethyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[1-ethyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[1-ethyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine is CCn1c(-c2cccc(OC(F)(F)F)c2)nc2cc(Nc3nc(-c4cccnc4)cs3)c(C)cc21.
What is the InChIKey of N-[1-ethyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is OOZQDZSJBDCIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5OS/c1-3-33-22-10-15(2)19(31-24-32-21(14-35-24)17-7-5-9-29-13-17)12-20(22)30-23(33)16-6-4-8-18(11-16)34-25(26,27)28/h4-14H,3H2,1-2H3,(H,31,32).
What are the key properties of N-[1-ethyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
N-[1-ethyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 495.53 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-ethyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 121363102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).