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

C20H20F3N3OS — CID 11954418

IUPACN-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C20H20F3N3OS/c1-2-3-4-10-27-18-8-7-15(11-16(18)20(21,22)23)25-19-26-17(13-28-19)14-6-5-9-24-12-14/h5-9,11-13H,2-4,10H2,1H3,(H,25,26)
InChIKeyJMSBIRIWJKQFSF-UHFFFAOYSA-N
MW407.46 g/mol
LogP6.54
Rot. Bonds8

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

N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 11954418) has the molecular formula C20H20F3N3OS and a molecular weight of 407.46 g/mol. Its IUPAC name is N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID11954418
Molecular FormulaC20H20F3N3OS
Molecular Weight407.46 g/mol
Exact Mass407.13
IUPAC NameN-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C20H20F3N3OS/c1-2-3-4-10-27-18-8-7-15(11-16(18)20(21,22)23)25-19-26-17(13-28-19)14-6-5-9-24-12-14/h5-9,11-13H,2-4,10H2,1H3,(H,25,26)
InChIKeyJMSBIRIWJKQFSF-UHFFFAOYSA-N
XLogP6.54
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 56.54
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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Frequently Asked Questions

What is the IUPAC name of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 11954418) is N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is CCCCCOc1ccc(Nc2nc(-c3cccnc3)cs2)cc1C(F)(F)F.
What is the InChIKey of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is JMSBIRIWJKQFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3OS/c1-2-3-4-10-27-18-8-7-15(11-16(18)20(21,22)23)25-19-26-17(13-28-19)14-6-5-9-24-12-14/h5-9,11-13H,2-4,10H2,1H3,(H,25,26).
What are the key properties of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 407.46 g/mol, XLogP of 6.54, 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-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 11954418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).