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

C27H25N5S — CID 44530531

IUPAC2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(c6ccncc6)CC5)cc4)s3)nc2c1
InChIInChI=1S/C27H25N5S/c1-2-4-24-23(3-1)29-27(30-24)26-10-9-25(33-26)21-7-5-20(6-8-21)19-31-15-17-32(18-16-31)22-11-13-28-14-12-22/h1-14H,15-19H2,(H,29,30)
InChIKeyJTUBYORNMKLARP-UHFFFAOYSA-N
MW451.60 g/mol
LogP5.68
Rot. Bonds5

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

2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole (PubChem CID 44530531) has the molecular formula C27H25N5S and a molecular weight of 451.60 g/mol. Its IUPAC name is 2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole
PubChem CID44530531
Molecular FormulaC27H25N5S
Molecular Weight451.60 g/mol
Exact Mass451.18
IUPAC Name2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(c6ccncc6)CC5)cc4)s3)nc2c1
InChIInChI=1S/C27H25N5S/c1-2-4-24-23(3-1)29-27(30-24)26-10-9-25(33-26)21-7-5-20(6-8-21)19-31-15-17-32(18-16-31)22-11-13-28-14-12-22/h1-14H,15-19H2,(H,29,30)
InChIKeyJTUBYORNMKLARP-UHFFFAOYSA-N
XLogP5.68
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole?
The IUPAC name of 2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole (CID 44530531) is 2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole is c1ccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(c6ccncc6)CC5)cc4)s3)nc2c1.
What is the InChIKey of 2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole?
The InChIKey is JTUBYORNMKLARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5S/c1-2-4-24-23(3-1)29-27(30-24)26-10-9-25(33-26)21-7-5-20(6-8-21)19-31-15-17-32(18-16-31)22-11-13-28-14-12-22/h1-14H,15-19H2,(H,29,30).
What are the key properties of 2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole?
2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole has a molecular weight of 451.60 g/mol, XLogP of 5.68, 5 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-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole is sourced from PubChem (CID 44530531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).