1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]methanamine

C23H30FN5OS — CID 25379026

IUPAC1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]methanamine
SMILESCN(Cc1ccc(Sc2nncn2C)o1)CC1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C23H30FN5OS/c1-27(16-21-7-8-22(30-21)31-23-26-25-17-28(23)2)15-19-10-13-29(14-11-19)12-9-18-3-5-20(24)6-4-18/h3-8,17,19H,9-16H2,1-2H3
InChIKeyJZMGBTZDQGYTKJ-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.08
Rot. Bonds9

About 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]methanamine

1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]methanamine (PubChem CID 25379026) has the molecular formula C23H30FN5OS and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]methanamine
PubChem CID25379026
Molecular FormulaC23H30FN5OS
Molecular Weight443.59 g/mol
Exact Mass443.22
IUPAC Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]methanamine
SMILESCN(Cc1ccc(Sc2nncn2C)o1)CC1CCN(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C23H30FN5OS/c1-27(16-21-7-8-22(30-21)31-23-26-25-17-28(23)2)15-19-10-13-29(14-11-19)12-9-18-3-5-20(24)6-4-18/h3-8,17,19H,9-16H2,1-2H3
InChIKeyJZMGBTZDQGYTKJ-UHFFFAOYSA-N
XLogP4.08
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]methanamine?
The IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]methanamine (CID 25379026) is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]methanamine.
What is the SMILES notation for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]methanamine?
The canonical SMILES for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]methanamine is CN(Cc1ccc(Sc2nncn2C)o1)CC1CCN(CCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]methanamine?
The InChIKey is JZMGBTZDQGYTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5OS/c1-27(16-21-7-8-22(30-21)31-23-26-25-17-28(23)2)15-19-10-13-29(14-11-19)12-9-18-3-5-20(24)6-4-18/h3-8,17,19H,9-16H2,1-2H3.
What are the key properties of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]methanamine?
1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]methanamine has a molecular weight of 443.59 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]methanamine is sourced from PubChem (CID 25379026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).