N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethanamine;hydrochloride

C24H26ClF3N6OS — CID 24735951

IUPACN-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethanamine;hydrochloride
SMILESCc1cc(CNCCN2CCN(c3ncc(-c4ccsc4)c4nc(C(F)(F)F)ccc34)CC2)no1.Cl
InChIInChI=1S/C24H25F3N6OS.ClH/c1-16-12-18(31-34-16)13-28-5-6-32-7-9-33(10-8-32)23-19-2-3-21(24(25,26)27)30-22(19)20(14-29-23)17-4-11-35-15-17;/h2-4,11-12,14-15,28H,5-10,13H2,1H3;1H
InChIKeyZJTGRFRNWHUDMY-UHFFFAOYSA-N
MW539.03 g/mol
LogP5.01
Rot. Bonds7

About N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethanamine;hydrochloride

N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethanamine;hydrochloride (PubChem CID 24735951) has the molecular formula C24H26ClF3N6OS and a molecular weight of 539.03 g/mol. Its IUPAC name is N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethanamine;hydrochloride
PubChem CID24735951
Molecular FormulaC24H26ClF3N6OS
Molecular Weight539.03 g/mol
Exact Mass538.15
IUPAC NameN-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethanamine;hydrochloride
SMILESCc1cc(CNCCN2CCN(c3ncc(-c4ccsc4)c4nc(C(F)(F)F)ccc34)CC2)no1.Cl
InChIInChI=1S/C24H25F3N6OS.ClH/c1-16-12-18(31-34-16)13-28-5-6-32-7-9-33(10-8-32)23-19-2-3-21(24(25,26)27)30-22(19)20(14-29-23)17-4-11-35-15-17;/h2-4,11-12,14-15,28H,5-10,13H2,1H3;1H
InChIKeyZJTGRFRNWHUDMY-UHFFFAOYSA-N
XLogP5.01
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.03
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethanamine;hydrochloride?
The IUPAC name of N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethanamine;hydrochloride (CID 24735951) is N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethanamine;hydrochloride.
What is the SMILES notation for N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethanamine;hydrochloride?
The canonical SMILES for N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethanamine;hydrochloride is Cc1cc(CNCCN2CCN(c3ncc(-c4ccsc4)c4nc(C(F)(F)F)ccc34)CC2)no1.Cl.
What is the InChIKey of N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethanamine;hydrochloride?
The InChIKey is ZJTGRFRNWHUDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6OS.ClH/c1-16-12-18(31-34-16)13-28-5-6-32-7-9-33(10-8-32)23-19-2-3-21(24(25,26)27)30-22(19)20(14-29-23)17-4-11-35-15-17;/h2-4,11-12,14-15,28H,5-10,13H2,1H3;1H.
What are the key properties of N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethanamine;hydrochloride?
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethanamine;hydrochloride has a molecular weight of 539.03 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethanamine;hydrochloride is sourced from PubChem (CID 24735951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).