1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]piperidin-4-amine

C24H26FN5OS — CID 144572779

IUPAC1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]piperidin-4-amine
SMILESCc1cc(CSNC2CCN(c3nc4ccccc4n3Cc3cccc(F)c3)CC2)no1
InChIInChI=1S/C24H26FN5OS/c1-17-13-21(27-31-17)16-32-28-20-9-11-29(12-10-20)24-26-22-7-2-3-8-23(22)30(24)15-18-5-4-6-19(25)14-18/h2-8,13-14,20,28H,9-12,15-16H2,1H3
InChIKeyFNQDJJBASCXTCF-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.93
Rot. Bonds7

About 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]piperidin-4-amine

1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]piperidin-4-amine (PubChem CID 144572779) has the molecular formula C24H26FN5OS and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]piperidin-4-amine
PubChem CID144572779
Molecular FormulaC24H26FN5OS
Molecular Weight451.57 g/mol
Exact Mass451.18
IUPAC Name1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]piperidin-4-amine
SMILESCc1cc(CSNC2CCN(c3nc4ccccc4n3Cc3cccc(F)c3)CC2)no1
InChIInChI=1S/C24H26FN5OS/c1-17-13-21(27-31-17)16-32-28-20-9-11-29(12-10-20)24-26-22-7-2-3-8-23(22)30(24)15-18-5-4-6-19(25)14-18/h2-8,13-14,20,28H,9-12,15-16H2,1H3
InChIKeyFNQDJJBASCXTCF-UHFFFAOYSA-N
XLogP4.93
TPSA59.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]piperidin-4-amine?
The IUPAC name of 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]piperidin-4-amine (CID 144572779) is 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]piperidin-4-amine.
What is the SMILES notation for 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]piperidin-4-amine?
The canonical SMILES for 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]piperidin-4-amine is Cc1cc(CSNC2CCN(c3nc4ccccc4n3Cc3cccc(F)c3)CC2)no1.
What is the InChIKey of 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]piperidin-4-amine?
The InChIKey is FNQDJJBASCXTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5OS/c1-17-13-21(27-31-17)16-32-28-20-9-11-29(12-10-20)24-26-22-7-2-3-8-23(22)30(24)15-18-5-4-6-19(25)14-18/h2-8,13-14,20,28H,9-12,15-16H2,1H3.
What are the key properties of 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]piperidin-4-amine?
1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]piperidin-4-amine has a molecular weight of 451.57 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]piperidin-4-amine is sourced from PubChem (CID 144572779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).