N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-2-(3-fluorophenyl)ethanamine

C17H15ClFN3S — CID 53273220

IUPACN-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-2-(3-fluorophenyl)ethanamine
SMILESFc1cccc(CCNCc2ncc(-c3cccnc3Cl)s2)c1
InChIInChI=1S/C17H15ClFN3S/c18-17-14(5-2-7-21-17)15-10-22-16(23-15)11-20-8-6-12-3-1-4-13(19)9-12/h1-5,7,9-10,20H,6,8,11H2
InChIKeyVZAKPBRFTMFLSU-UHFFFAOYSA-N
MW347.85 g/mol
LogP4.33
Rot. Bonds6

About N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-2-(3-fluorophenyl)ethanamine

N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-2-(3-fluorophenyl)ethanamine (PubChem CID 53273220) has the molecular formula C17H15ClFN3S and a molecular weight of 347.85 g/mol. Its IUPAC name is N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-2-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-2-(3-fluorophenyl)ethanamine
PubChem CID53273220
Molecular FormulaC17H15ClFN3S
Molecular Weight347.85 g/mol
Exact Mass347.07
IUPAC NameN-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-2-(3-fluorophenyl)ethanamine
SMILESFc1cccc(CCNCc2ncc(-c3cccnc3Cl)s2)c1
InChIInChI=1S/C17H15ClFN3S/c18-17-14(5-2-7-21-17)15-10-22-16(23-15)11-20-8-6-12-3-1-4-13(19)9-12/h1-5,7,9-10,20H,6,8,11H2
InChIKeyVZAKPBRFTMFLSU-UHFFFAOYSA-N
XLogP4.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-2-(3-fluorophenyl)ethanamine?
The IUPAC name of N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-2-(3-fluorophenyl)ethanamine (CID 53273220) is N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-2-(3-fluorophenyl)ethanamine.
What is the SMILES notation for N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-2-(3-fluorophenyl)ethanamine?
The canonical SMILES for N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-2-(3-fluorophenyl)ethanamine is Fc1cccc(CCNCc2ncc(-c3cccnc3Cl)s2)c1.
What is the InChIKey of N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-2-(3-fluorophenyl)ethanamine?
The InChIKey is VZAKPBRFTMFLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3S/c18-17-14(5-2-7-21-17)15-10-22-16(23-15)11-20-8-6-12-3-1-4-13(19)9-12/h1-5,7,9-10,20H,6,8,11H2.
What are the key properties of N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-2-(3-fluorophenyl)ethanamine?
N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-2-(3-fluorophenyl)ethanamine has a molecular weight of 347.85 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-3-pyridinyl)-1,3-thiazol-2-yl]methyl]-2-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 53273220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).