2-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole

C13H14F3N3S — CID 122149411

IUPAC2-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCc1nc2c(n1Cc1nc(C(F)(F)F)cs1)CCCC2
InChIInChI=1S/C13H14F3N3S/c1-8-17-9-4-2-3-5-10(9)19(8)6-12-18-11(7-20-12)13(14,15)16/h7H,2-6H2,1H3
InChIKeyPSRWHDUHYNZUIE-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.59
Rot. Bonds2

About 2-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole

2-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 122149411) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID122149411
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name2-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCc1nc2c(n1Cc1nc(C(F)(F)F)cs1)CCCC2
InChIInChI=1S/C13H14F3N3S/c1-8-17-9-4-2-3-5-10(9)19(8)6-12-18-11(7-20-12)13(14,15)16/h7H,2-6H2,1H3
InChIKeyPSRWHDUHYNZUIE-UHFFFAOYSA-N
XLogP3.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole (CID 122149411) is 2-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole is Cc1nc2c(n1Cc1nc(C(F)(F)F)cs1)CCCC2.
What is the InChIKey of 2-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is PSRWHDUHYNZUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-8-17-9-4-2-3-5-10(9)19(8)6-12-18-11(7-20-12)13(14,15)16/h7H,2-6H2,1H3.
What are the key properties of 2-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole?
2-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 301.34 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 122149411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).