2-[[1-[2-(1-ethyltetrazol-5-yl)sulfanylethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]benzimidazole

C25H30FN7S — CID 14013173

IUPAC2-[[1-[2-(1-ethyltetrazol-5-yl)sulfanylethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]benzimidazole
SMILESCCn1nnnc1SCCN1CCC(Cc2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H30FN7S/c1-2-33-25(28-29-30-33)34-16-15-31-13-11-19(12-14-31)17-24-27-22-5-3-4-6-23(22)32(24)18-20-7-9-21(26)10-8-20/h3-10,19H,2,11-18H2,1H3
InChIKeyZKSLLORAGWZGDZ-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.28
Rot. Bonds9

About 2-[[1-[2-(1-ethyltetrazol-5-yl)sulfanylethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]benzimidazole

2-[[1-[2-(1-ethyltetrazol-5-yl)sulfanylethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]benzimidazole (PubChem CID 14013173) has the molecular formula C25H30FN7S and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[[1-[2-(1-ethyltetrazol-5-yl)sulfanylethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-[[1-[2-(1-ethyltetrazol-5-yl)sulfanylethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]benzimidazole
PubChem CID14013173
Molecular FormulaC25H30FN7S
Molecular Weight479.63 g/mol
Exact Mass479.23
IUPAC Name2-[[1-[2-(1-ethyltetrazol-5-yl)sulfanylethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]benzimidazole
SMILESCCn1nnnc1SCCN1CCC(Cc2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H30FN7S/c1-2-33-25(28-29-30-33)34-16-15-31-13-11-19(12-14-31)17-24-27-22-5-3-4-6-23(22)32(24)18-20-7-9-21(26)10-8-20/h3-10,19H,2,11-18H2,1H3
InChIKeyZKSLLORAGWZGDZ-UHFFFAOYSA-N
XLogP4.28
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(1-ethyltetrazol-5-yl)sulfanylethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]benzimidazole?
The IUPAC name of 2-[[1-[2-(1-ethyltetrazol-5-yl)sulfanylethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]benzimidazole (CID 14013173) is 2-[[1-[2-(1-ethyltetrazol-5-yl)sulfanylethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]benzimidazole.
What is the SMILES notation for 2-[[1-[2-(1-ethyltetrazol-5-yl)sulfanylethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]benzimidazole?
The canonical SMILES for 2-[[1-[2-(1-ethyltetrazol-5-yl)sulfanylethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]benzimidazole is CCn1nnnc1SCCN1CCC(Cc2nc3ccccc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[1-[2-(1-ethyltetrazol-5-yl)sulfanylethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]benzimidazole?
The InChIKey is ZKSLLORAGWZGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7S/c1-2-33-25(28-29-30-33)34-16-15-31-13-11-19(12-14-31)17-24-27-22-5-3-4-6-23(22)32(24)18-20-7-9-21(26)10-8-20/h3-10,19H,2,11-18H2,1H3.
What are the key properties of 2-[[1-[2-(1-ethyltetrazol-5-yl)sulfanylethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]benzimidazole?
2-[[1-[2-(1-ethyltetrazol-5-yl)sulfanylethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]benzimidazole has a molecular weight of 479.63 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(1-ethyltetrazol-5-yl)sulfanylethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]benzimidazole is sourced from PubChem (CID 14013173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).