N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine

C25H23F3N2OS2 — CID 87078100

IUPACN-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc(-c3ccc(-c4ccccc4)s3)cs2)cc1C(F)(F)F
InChIInChI=1S/C25H23F3N2OS2/c1-2-3-7-14-31-21-11-10-18(15-19(21)25(26,27)28)29-24-30-20(16-32-24)23-13-12-22(33-23)17-8-5-4-6-9-17/h4-6,8-13,15-16H,2-3,7,14H2,1H3,(H,29,30)
InChIKeyIRSCXZDIDAQZHK-UHFFFAOYSA-N
MW488.60 g/mol
LogP8.87
Rot. Bonds9

About N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine

N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine (PubChem CID 87078100) has the molecular formula C25H23F3N2OS2 and a molecular weight of 488.60 g/mol. Its IUPAC name is N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine
PubChem CID87078100
Molecular FormulaC25H23F3N2OS2
Molecular Weight488.60 g/mol
Exact Mass488.12
IUPAC NameN-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc(-c3ccc(-c4ccccc4)s3)cs2)cc1C(F)(F)F
InChIInChI=1S/C25H23F3N2OS2/c1-2-3-7-14-31-21-11-10-18(15-19(21)25(26,27)28)29-24-30-20(16-32-24)23-13-12-22(33-23)17-8-5-4-6-9-17/h4-6,8-13,15-16H,2-3,7,14H2,1H3,(H,29,30)
InChIKeyIRSCXZDIDAQZHK-UHFFFAOYSA-N
XLogP8.87
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 58.87
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-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine (CID 87078100) is N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine is CCCCCOc1ccc(Nc2nc(-c3ccc(-c4ccccc4)s3)cs2)cc1C(F)(F)F.
What is the InChIKey of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine?
The InChIKey is IRSCXZDIDAQZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2OS2/c1-2-3-7-14-31-21-11-10-18(15-19(21)25(26,27)28)29-24-30-20(16-32-24)23-13-12-22(33-23)17-8-5-4-6-9-17/h4-6,8-13,15-16H,2-3,7,14H2,1H3,(H,29,30).
What are the key properties of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine?
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine has a molecular weight of 488.60 g/mol, XLogP of 8.87, 9 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-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 87078100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).