1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine

C20H28FN3S — CID 45195754

IUPAC1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCc1ncc(CN(C)CC2CCCN(CCc3ccccc3F)C2)s1
InChIInChI=1S/C20H28FN3S/c1-16-22-12-19(25-16)15-23(2)13-17-6-5-10-24(14-17)11-9-18-7-3-4-8-20(18)21/h3-4,7-8,12,17H,5-6,9-11,13-15H2,1-2H3
InChIKeyGMRGUEKLTPMTNE-UHFFFAOYSA-N
MW361.53 g/mol
LogP3.98
Rot. Bonds7

About 1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine

1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine (PubChem CID 45195754) has the molecular formula C20H28FN3S and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine
PubChem CID45195754
Molecular FormulaC20H28FN3S
Molecular Weight361.53 g/mol
Exact Mass361.20
IUPAC Name1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine
SMILESCc1ncc(CN(C)CC2CCCN(CCc3ccccc3F)C2)s1
InChIInChI=1S/C20H28FN3S/c1-16-22-12-19(25-16)15-23(2)13-17-6-5-10-24(14-17)11-9-18-7-3-4-8-20(18)21/h3-4,7-8,12,17H,5-6,9-11,13-15H2,1-2H3
InChIKeyGMRGUEKLTPMTNE-UHFFFAOYSA-N
XLogP3.98
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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{4-Benzyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}methanol
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2-{1-Benzyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethanol
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CID 16192359
N-[1-[[2-(3-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4-methylpiperidin-4-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The IUPAC name of 1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine (CID 45195754) is 1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The canonical SMILES for 1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine is Cc1ncc(CN(C)CC2CCCN(CCc3ccccc3F)C2)s1.
What is the InChIKey of 1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine?
The InChIKey is GMRGUEKLTPMTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3S/c1-16-22-12-19(25-16)15-23(2)13-17-6-5-10-24(14-17)11-9-18-7-3-4-8-20(18)21/h3-4,7-8,12,17H,5-6,9-11,13-15H2,1-2H3.
What are the key properties of 1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine?
1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine has a molecular weight of 361.53 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine is sourced from PubChem (CID 45195754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).