2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole

C28H27N5S — CID 44530526

IUPAC2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole
SMILESc1cncc(CN2CCN(Cc3ccc(-c4ccc(-c5nc6ccccc6[nH]5)s4)cc3)CC2)c1
InChIInChI=1S/C28H27N5S/c1-2-6-25-24(5-1)30-28(31-25)27-12-11-26(34-27)23-9-7-21(8-10-23)19-32-14-16-33(17-15-32)20-22-4-3-13-29-18-22/h1-13,18H,14-17,19-20H2,(H,30,31)
InChIKeyXERKMETVRLTAGU-UHFFFAOYSA-N
MW465.63 g/mol
LogP5.67
Rot. Bonds6

About 2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole

2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole (PubChem CID 44530526) has the molecular formula C28H27N5S and a molecular weight of 465.63 g/mol. Its IUPAC name is 2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole
PubChem CID44530526
Molecular FormulaC28H27N5S
Molecular Weight465.63 g/mol
Exact Mass465.20
IUPAC Name2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole
SMILESc1cncc(CN2CCN(Cc3ccc(-c4ccc(-c5nc6ccccc6[nH]5)s4)cc3)CC2)c1
InChIInChI=1S/C28H27N5S/c1-2-6-25-24(5-1)30-28(31-25)27-12-11-26(34-27)23-9-7-21(8-10-23)19-32-14-16-33(17-15-32)20-22-4-3-13-29-18-22/h1-13,18H,14-17,19-20H2,(H,30,31)
InChIKeyXERKMETVRLTAGU-UHFFFAOYSA-N
XLogP5.67
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole with MolForge

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Related Compounds

4-[2-[4-[[4-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine
CID 44526507
2-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]-1H-benzimidazole
CID 45199332
2-[5-[3-[[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44526438
9-[(4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370659
4-[2-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
CID 44526500
1-(naphthalen-1-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine
CID 770178
2-(5-methylthiophen-2-yl)-1H-benzimidazole
CID 870214
2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzimidazole
CID 11300847
2-[3-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44524210
3-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 44526352
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxaline
CID 33378276
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-1H-benzimidazole
CID 749986

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole?
The IUPAC name of 2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole (CID 44530526) is 2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole is c1cncc(CN2CCN(Cc3ccc(-c4ccc(-c5nc6ccccc6[nH]5)s4)cc3)CC2)c1.
What is the InChIKey of 2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole?
The InChIKey is XERKMETVRLTAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5S/c1-2-6-25-24(5-1)30-28(31-25)27-12-11-26(34-27)23-9-7-21(8-10-23)19-32-14-16-33(17-15-32)20-22-4-3-13-29-18-22/h1-13,18H,14-17,19-20H2,(H,30,31).
What are the key properties of 2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole?
2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole has a molecular weight of 465.63 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole is sourced from PubChem (CID 44530526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).