[2-[5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]methanol

C17H18F3N5OS — CID 141368928

IUPAC[2-[5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]methanol
SMILESC[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccc(CO)cc3[nH]2)CCN1
InChIInChI=1S/C17H18F3N5OS/c1-9-7-25(5-4-21-9)15-13(24-16(27-15)17(18,19)20)14-22-11-3-2-10(8-26)6-12(11)23-14/h2-3,6,9,21,26H,4-5,7-8H2,1H3,(H,22,23)/t9-/m1/s1
InChIKeyRDAQWZNJXZNOCI-SECBINFHSA-N
MW397.43 g/mol
LogP3.00
Rot. Bonds3

About [2-[5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]methanol

[2-[5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]methanol (PubChem CID 141368928) has the molecular formula C17H18F3N5OS and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-[5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]methanol.

Molecular Properties

Compound Name[2-[5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]methanol
PubChem CID141368928
Molecular FormulaC17H18F3N5OS
Molecular Weight397.43 g/mol
Exact Mass397.12
IUPAC Name[2-[5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]methanol
SMILESC[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccc(CO)cc3[nH]2)CCN1
InChIInChI=1S/C17H18F3N5OS/c1-9-7-25(5-4-21-9)15-13(24-16(27-15)17(18,19)20)14-22-11-3-2-10(8-26)6-12(11)23-14/h2-3,6,9,21,26H,4-5,7-8H2,1H3,(H,22,23)/t9-/m1/s1
InChIKeyRDAQWZNJXZNOCI-SECBINFHSA-N
XLogP3.00
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole
CID 121410115
3-[[2-[5-[(3R)-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]oxy]azetidine-1-carboxylic acid
CID 162064988
2-[(2S)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-2-yl]ethanol
CID 134183970
[2-(3-methyl-2-pyridinyl)-3H-benzimidazol-5-yl]methanol
CID 66602187
3-(3-methylpiperazin-1-yl)-6-(trifluoromethyl)-1H-quinoxalin-2-one
CID 59995568
6-fluoro-2-[(3-methylpiperazin-1-yl)methyl]-1H-benzimidazole
CID 142672434
[2-(3-bromophenyl)-3H-benzimidazol-5-yl]methanol
CID 84756442
2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 78147536
2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole
CID 120845855
3-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]piperazine
CID 62478925
5-[(3-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1,3-thiazole
CID 120840264
[2-[ethoxy(trimethylsilyl)methyl]-3H-benzimidazol-5-yl]methanol
CID 174054342

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]methanol?
The IUPAC name of [2-[5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]methanol (CID 141368928) is [2-[5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]methanol.
What is the SMILES notation for [2-[5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]methanol?
The canonical SMILES for [2-[5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]methanol is C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccc(CO)cc3[nH]2)CCN1.
What is the InChIKey of [2-[5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]methanol?
The InChIKey is RDAQWZNJXZNOCI-SECBINFHSA-N. The full InChI is InChI=1S/C17H18F3N5OS/c1-9-7-25(5-4-21-9)15-13(24-16(27-15)17(18,19)20)14-22-11-3-2-10(8-26)6-12(11)23-14/h2-3,6,9,21,26H,4-5,7-8H2,1H3,(H,22,23)/t9-/m1/s1.
What are the key properties of [2-[5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]methanol?
[2-[5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]methanol has a molecular weight of 397.43 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]methanol is sourced from PubChem (CID 141368928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).