N-(1-benzylpiperidin-4-yl)-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine

C30H34FN5O2S — CID 24810620

IUPACN-(1-benzylpiperidin-4-yl)-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine
SMILESCOCCn1c(S(C)=O)nc(-c2ccc(F)cc2)c1-c1ccnc(NC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C30H34FN5O2S/c1-38-19-18-36-29(28(34-30(36)39(2)37)23-8-10-25(31)11-9-23)24-12-15-32-27(20-24)33-26-13-16-35(17-14-26)21-22-6-4-3-5-7-22/h3-12,15,20,26H,13-14,16-19,21H2,1-2H3,(H,32,33)
InChIKeyQDOUZJVOEGQVJF-UHFFFAOYSA-N
MW547.70 g/mol
LogP5.21
Rot. Bonds10

About N-(1-benzylpiperidin-4-yl)-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine

N-(1-benzylpiperidin-4-yl)-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine (PubChem CID 24810620) has the molecular formula C30H34FN5O2S and a molecular weight of 547.70 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine
PubChem CID24810620
Molecular FormulaC30H34FN5O2S
Molecular Weight547.70 g/mol
Exact Mass547.24
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine
SMILESCOCCn1c(S(C)=O)nc(-c2ccc(F)cc2)c1-c1ccnc(NC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C30H34FN5O2S/c1-38-19-18-36-29(28(34-30(36)39(2)37)23-8-10-25(31)11-9-23)24-12-15-32-27(20-24)33-26-13-16-35(17-14-26)21-22-6-4-3-5-7-22/h3-12,15,20,26H,13-14,16-19,21H2,1-2H3,(H,32,33)
InChIKeyQDOUZJVOEGQVJF-UHFFFAOYSA-N
XLogP5.21
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine (CID 24810620) is N-(1-benzylpiperidin-4-yl)-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine is COCCn1c(S(C)=O)nc(-c2ccc(F)cc2)c1-c1ccnc(NC2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine?
The InChIKey is QDOUZJVOEGQVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O2S/c1-38-19-18-36-29(28(34-30(36)39(2)37)23-8-10-25(31)11-9-23)24-12-15-32-27(20-24)33-26-13-16-35(17-14-26)21-22-6-4-3-5-7-22/h3-12,15,20,26H,13-14,16-19,21H2,1-2H3,(H,32,33).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine?
N-(1-benzylpiperidin-4-yl)-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine has a molecular weight of 547.70 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 24810620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).