N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4H-indeno[1,2-d][1,3]thiazol-2-amine

C22H21F3N2OS — CID 58791645

IUPACN-[4-pentoxy-3-(trifluoromethyl)phenyl]-4H-indeno[1,2-d][1,3]thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc3c(s2)Cc2ccccc2-3)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N2OS/c1-2-3-6-11-28-18-10-9-15(13-17(18)22(23,24)25)26-21-27-20-16-8-5-4-7-14(16)12-19(20)29-21/h4-5,7-10,13H,2-3,6,11-12H2,1H3,(H,26,27)
InChIKeyKGVMIUHSGQDXBB-UHFFFAOYSA-N
MW418.48 g/mol
LogP7.05
Rot. Bonds7

About N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4H-indeno[1,2-d][1,3]thiazol-2-amine

N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4H-indeno[1,2-d][1,3]thiazol-2-amine (PubChem CID 58791645) has the molecular formula C22H21F3N2OS and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4H-indeno[1,2-d][1,3]thiazol-2-amine.

Molecular Properties

Compound NameN-[4-pentoxy-3-(trifluoromethyl)phenyl]-4H-indeno[1,2-d][1,3]thiazol-2-amine
PubChem CID58791645
Molecular FormulaC22H21F3N2OS
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC NameN-[4-pentoxy-3-(trifluoromethyl)phenyl]-4H-indeno[1,2-d][1,3]thiazol-2-amine
SMILESCCCCCOc1ccc(Nc2nc3c(s2)Cc2ccccc2-3)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N2OS/c1-2-3-6-11-28-18-10-9-15(13-17(18)22(23,24)25)26-21-27-20-16-8-5-4-7-14(16)12-19(20)29-21/h4-5,7-10,13H,2-3,6,11-12H2,1H3,(H,26,27)
InChIKeyKGVMIUHSGQDXBB-UHFFFAOYSA-N
XLogP7.05
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorophenyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791993
4-(4-fluorophenyl)-2-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazole-2,5-diamine
CID 58791358
5-bromo-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791927
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-(5-phenylthiophen-2-yl)-1,3-thiazol-2-amine
CID 87078100
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine
CID 58791436
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine
CID 58791233
ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate
CID 58791244
4-(6-fluoro-3-pyridinyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791211
3-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carbonitrile
CID 58791561
4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 143328657
ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol
CID 143328650
N-(4H-indeno[1,2-d][1,3]thiazol-2-yl)pentanamide
CID 5197316

Frequently Asked Questions

What is the IUPAC name of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4H-indeno[1,2-d][1,3]thiazol-2-amine?
The IUPAC name of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4H-indeno[1,2-d][1,3]thiazol-2-amine (CID 58791645) is N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4H-indeno[1,2-d][1,3]thiazol-2-amine.
What is the SMILES notation for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4H-indeno[1,2-d][1,3]thiazol-2-amine?
The canonical SMILES for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4H-indeno[1,2-d][1,3]thiazol-2-amine is CCCCCOc1ccc(Nc2nc3c(s2)Cc2ccccc2-3)cc1C(F)(F)F.
What is the InChIKey of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4H-indeno[1,2-d][1,3]thiazol-2-amine?
The InChIKey is KGVMIUHSGQDXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2OS/c1-2-3-6-11-28-18-10-9-15(13-17(18)22(23,24)25)26-21-27-20-16-8-5-4-7-14(16)12-19(20)29-21/h4-5,7-10,13H,2-3,6,11-12H2,1H3,(H,26,27).
What are the key properties of N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4H-indeno[1,2-d][1,3]thiazol-2-amine?
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4H-indeno[1,2-d][1,3]thiazol-2-amine has a molecular weight of 418.48 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4H-indeno[1,2-d][1,3]thiazol-2-amine is sourced from PubChem (CID 58791645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).