1-methyl-3-[2-oxo-2-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethyl]benzimidazol-2-one

C25H22F3N7O2S — CID 71677965

IUPAC1-methyl-3-[2-oxo-2-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethyl]benzimidazol-2-one
SMILESCn1c(=O)n(CC(=O)N2CCN(c3scnc3-c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C25H22F3N7O2S/c1-32-18-4-2-3-5-19(18)35(24(32)37)13-20(36)33-8-10-34(11-9-33)23-21(29-14-38-23)22-30-16-7-6-15(25(26,27)28)12-17(16)31-22/h2-7,12,14H,8-11,13H2,1H3,(H,30,31)
InChIKeyHWAONVMHZWJJNS-UHFFFAOYSA-N
MW541.56 g/mol
LogP3.71
Rot. Bonds4

About 1-methyl-3-[2-oxo-2-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethyl]benzimidazol-2-one

1-methyl-3-[2-oxo-2-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethyl]benzimidazol-2-one (PubChem CID 71677965) has the molecular formula C25H22F3N7O2S and a molecular weight of 541.56 g/mol. Its IUPAC name is 1-methyl-3-[2-oxo-2-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[2-oxo-2-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethyl]benzimidazol-2-one
PubChem CID71677965
Molecular FormulaC25H22F3N7O2S
Molecular Weight541.56 g/mol
Exact Mass541.15
IUPAC Name1-methyl-3-[2-oxo-2-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethyl]benzimidazol-2-one
SMILESCn1c(=O)n(CC(=O)N2CCN(c3scnc3-c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C25H22F3N7O2S/c1-32-18-4-2-3-5-19(18)35(24(32)37)13-20(36)33-8-10-34(11-9-33)23-21(29-14-38-23)22-30-16-7-6-15(25(26,27)28)12-17(16)31-22/h2-7,12,14H,8-11,13H2,1H3,(H,30,31)
InChIKeyHWAONVMHZWJJNS-UHFFFAOYSA-N
XLogP3.71
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-oxo-2-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethyl]benzimidazol-2-one?
The IUPAC name of 1-methyl-3-[2-oxo-2-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethyl]benzimidazol-2-one (CID 71677965) is 1-methyl-3-[2-oxo-2-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethyl]benzimidazol-2-one.
What is the SMILES notation for 1-methyl-3-[2-oxo-2-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethyl]benzimidazol-2-one?
The canonical SMILES for 1-methyl-3-[2-oxo-2-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethyl]benzimidazol-2-one is Cn1c(=O)n(CC(=O)N2CCN(c3scnc3-c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[2-oxo-2-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethyl]benzimidazol-2-one?
The InChIKey is HWAONVMHZWJJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O2S/c1-32-18-4-2-3-5-19(18)35(24(32)37)13-20(36)33-8-10-34(11-9-33)23-21(29-14-38-23)22-30-16-7-6-15(25(26,27)28)12-17(16)31-22/h2-7,12,14H,8-11,13H2,1H3,(H,30,31).
What are the key properties of 1-methyl-3-[2-oxo-2-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethyl]benzimidazol-2-one?
1-methyl-3-[2-oxo-2-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethyl]benzimidazol-2-one has a molecular weight of 541.56 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-oxo-2-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethyl]benzimidazol-2-one is sourced from PubChem (CID 71677965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).