N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine

C24H22F3N3OS — CID 58791436

IUPACN-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc(-c3cnc4ccccc4c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H22F3N3OS/c1-2-3-6-11-31-22-10-9-18(13-19(22)24(25,26)27)29-23-30-21(15-32-23)17-12-16-7-4-5-8-20(16)28-14-17/h4-5,7-10,12-15H,2-3,6,11H2,1H3,(H,29,30)
InChIKeyKLDUSASVLXUTSI-UHFFFAOYSA-N
MW457.52 g/mol
LogP7.69
Rot. Bonds8

About N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine

N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine (PubChem CID 58791436) has the molecular formula C24H22F3N3OS and a molecular weight of 457.52 g/mol. Its IUPAC name is N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine
PubChem CID58791436
Molecular FormulaC24H22F3N3OS
Molecular Weight457.52 g/mol
Exact Mass457.14
IUPAC NameN-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc(-c3cnc4ccccc4c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C24H22F3N3OS/c1-2-3-6-11-31-22-10-9-18(13-19(22)24(25,26)27)29-23-30-21(15-32-23)17-12-16-7-4-5-8-20(16)28-14-17/h4-5,7-10,12-15H,2-3,6,11H2,1H3,(H,29,30)
InChIKeyKLDUSASVLXUTSI-UHFFFAOYSA-N
XLogP7.69
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(6-fluoro-3-pyridinyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791211
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine
CID 58791233
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine
CID 87078100
4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791870
4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 143328657
4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791993
ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol
CID 143328650
methyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid
CID 87424031
N-cyclopropyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide
CID 58791917
6-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-3-carboxylic acid
CID 58791994
4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide
CID 58791906
2-[5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
CID 58791490

Frequently Asked Questions

What is the IUPAC name of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine (CID 58791436) is N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine is CCCCCOc1ccc(Nc2nc(-c3cnc4ccccc4c3)cs2)cc1C(F)(F)F.
What is the InChIKey of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine?
The InChIKey is KLDUSASVLXUTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3OS/c1-2-3-6-11-31-22-10-9-18(13-19(22)24(25,26)27)29-23-30-21(15-32-23)17-12-16-7-4-5-8-20(16)28-14-17/h4-5,7-10,12-15H,2-3,6,11H2,1H3,(H,29,30).
What are the key properties of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine?
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine has a molecular weight of 457.52 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 58791436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).