N-(5-fluoro-2-methoxyphenyl)-4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid

C25H27F4N3O5S — CID 160629065

IUPACN-(5-fluoro-2-methoxyphenyl)-4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(F)cc1Nc1nc(-c2ccc(OCCCN3CCOCC3)cc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26FN3O3S.C2HF3O2/c1-28-22-8-5-18(24)15-20(22)25-23-26-21(16-31-23)17-3-6-19(7-4-17)30-12-2-9-27-10-13-29-14-11-27;3-2(4,5)1(6)7/h3-8,15-16H,2,9-14H2,1H3,(H,25,26);(H,6,7)
InChIKeyRHROKMZHBDNQEL-UHFFFAOYSA-N
MW557.57 g/mol
LogP5.44
Rot. Bonds9

About N-(5-fluoro-2-methoxyphenyl)-4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid

N-(5-fluoro-2-methoxyphenyl)-4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 160629065) has the molecular formula C25H27F4N3O5S and a molecular weight of 557.57 g/mol. Its IUPAC name is N-(5-fluoro-2-methoxyphenyl)-4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(5-fluoro-2-methoxyphenyl)-4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid
PubChem CID160629065
Molecular FormulaC25H27F4N3O5S
Molecular Weight557.57 g/mol
Exact Mass557.16
IUPAC NameN-(5-fluoro-2-methoxyphenyl)-4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(F)cc1Nc1nc(-c2ccc(OCCCN3CCOCC3)cc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26FN3O3S.C2HF3O2/c1-28-22-8-5-18(24)15-20(22)25-23-26-21(16-31-23)17-3-6-19(7-4-17)30-12-2-9-27-10-13-29-14-11-27;3-2(4,5)1(6)7/h3-8,15-16H,2,9-14H2,1H3,(H,25,26);(H,6,7)
InChIKeyRHROKMZHBDNQEL-UHFFFAOYSA-N
XLogP5.44
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.57
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]-N-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-amine
CID 71471796
4-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-amine
CID 133370524
N-(2,5-dimethoxyphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2854838
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
CID 71472588
ethane;methane;2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazole-4-carboxylic acid
CID 142104621
2,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 1175856
2-[2-[methyl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146469351
2-fluoro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 1172776
5-fluoro-2-methoxy-N-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 26012155
1-(4-fluorophenyl)-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyrazole-5-carboxamide
CID 42755351
[3-[2-(4-fluorophenoxy)ethylamino]-4-methoxyphenyl]-morpholin-4-ylmethanone
CID 60600662

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methoxyphenyl)-4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(5-fluoro-2-methoxyphenyl)-4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid (CID 160629065) is N-(5-fluoro-2-methoxyphenyl)-4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(5-fluoro-2-methoxyphenyl)-4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(5-fluoro-2-methoxyphenyl)-4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid is COc1ccc(F)cc1Nc1nc(-c2ccc(OCCCN3CCOCC3)cc2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(5-fluoro-2-methoxyphenyl)-4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RHROKMZHBDNQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S.C2HF3O2/c1-28-22-8-5-18(24)15-20(22)25-23-26-21(16-31-23)17-3-6-19(7-4-17)30-12-2-9-27-10-13-29-14-11-27;3-2(4,5)1(6)7/h3-8,15-16H,2,9-14H2,1H3,(H,25,26);(H,6,7).
What are the key properties of N-(5-fluoro-2-methoxyphenyl)-4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid?
N-(5-fluoro-2-methoxyphenyl)-4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 557.57 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methoxyphenyl)-4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160629065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).