1-(4-hydroxypiperidin-1-yl)-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione

C25H24F3N5O3S — CID 58397383

IUPAC1-(4-hydroxypiperidin-1-yl)-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione
SMILESCn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)CCC(=O)N3CCC(O)CC3)ccc21
InChIInChI=1S/C25H24F3N5O3S/c1-32-19-5-2-14(20(35)6-7-22(36)33-10-8-16(34)9-11-33)12-18(19)29-23(32)31-24-30-17-4-3-15(25(26,27)28)13-21(17)37-24/h2-5,12-13,16,34H,6-11H2,1H3,(H,29,30,31)
InChIKeyXWQCEXXFJOUQPJ-UHFFFAOYSA-N
MW531.56 g/mol
LogP4.89
Rot. Bonds6

About 1-(4-hydroxypiperidin-1-yl)-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione

1-(4-hydroxypiperidin-1-yl)-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione (PubChem CID 58397383) has the molecular formula C25H24F3N5O3S and a molecular weight of 531.56 g/mol. Its IUPAC name is 1-(4-hydroxypiperidin-1-yl)-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-hydroxypiperidin-1-yl)-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione
PubChem CID58397383
Molecular FormulaC25H24F3N5O3S
Molecular Weight531.56 g/mol
Exact Mass531.16
IUPAC Name1-(4-hydroxypiperidin-1-yl)-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione
SMILESCn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)CCC(=O)N3CCC(O)CC3)ccc21
InChIInChI=1S/C25H24F3N5O3S/c1-32-19-5-2-14(20(35)6-7-22(36)33-10-8-16(34)9-11-33)12-18(19)29-23(32)31-24-30-17-4-3-15(25(26,27)28)13-21(17)37-24/h2-5,12-13,16,34H,6-11H2,1H3,(H,29,30,31)
InChIKeyXWQCEXXFJOUQPJ-UHFFFAOYSA-N
XLogP4.89
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 23724161
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CID 16279319
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CID 127052154
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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxypiperidin-1-yl)-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione?
The IUPAC name of 1-(4-hydroxypiperidin-1-yl)-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione (CID 58397383) is 1-(4-hydroxypiperidin-1-yl)-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-hydroxypiperidin-1-yl)-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-hydroxypiperidin-1-yl)-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione is Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)CCC(=O)N3CCC(O)CC3)ccc21.
What is the InChIKey of 1-(4-hydroxypiperidin-1-yl)-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione?
The InChIKey is XWQCEXXFJOUQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3S/c1-32-19-5-2-14(20(35)6-7-22(36)33-10-8-16(34)9-11-33)12-18(19)29-23(32)31-24-30-17-4-3-15(25(26,27)28)13-21(17)37-24/h2-5,12-13,16,34H,6-11H2,1H3,(H,29,30,31).
What are the key properties of 1-(4-hydroxypiperidin-1-yl)-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione?
1-(4-hydroxypiperidin-1-yl)-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione has a molecular weight of 531.56 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxypiperidin-1-yl)-4-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione is sourced from PubChem (CID 58397383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).