4-(3,4-difluorophenyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine

C22H25F2N3OS — CID 58791205

IUPAC4-(3,4-difluorophenyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3ccc(F)c(F)c3)cs2)cn1
InChIInChI=1S/C22H25F2N3OS/c1-2-3-4-5-6-7-12-28-21-11-9-17(14-25-21)26-22-27-20(15-29-22)16-8-10-18(23)19(24)13-16/h8-11,13-15H,2-7,12H2,1H3,(H,26,27)
InChIKeyXZBJQIFYPPSNTH-UHFFFAOYSA-N
MW417.53 g/mol
LogP6.97
Rot. Bonds11

About 4-(3,4-difluorophenyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine

4-(3,4-difluorophenyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine (PubChem CID 58791205) has the molecular formula C22H25F2N3OS and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine
PubChem CID58791205
Molecular FormulaC22H25F2N3OS
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name4-(3,4-difluorophenyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3ccc(F)c(F)c3)cs2)cn1
InChIInChI=1S/C22H25F2N3OS/c1-2-3-4-5-6-7-12-28-21-11-9-17(14-25-21)26-22-27-20(15-29-22)16-8-10-18(23)19(24)13-16/h8-11,13-15H,2-7,12H2,1H3,(H,26,27)
InChIKeyXZBJQIFYPPSNTH-UHFFFAOYSA-N
XLogP6.97
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 56.97
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

N-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791543
4-(3,4-difluorophenyl)-N-(4-pentylphenyl)-1,3-thiazol-2-amine
CID 58791311
5-[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]pyridine-2-carbonitrile
CID 58791523
4-(6-fluoro-3-pyridinyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791211
ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol
CID 143328650
3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol
CID 58791613
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine
CID 58791233
4-(4-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)-1,3-thiazol-2-amine
CID 124927933
5-[2-[3-(1,1-difluoroethyl)-4-octoxyanilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one
CID 58791999
4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane
CID 143328801
4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide
CID 58791906
4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791870

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(3,4-difluorophenyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine (CID 58791205) is 4-(3,4-difluorophenyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3,4-difluorophenyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3,4-difluorophenyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine is CCCCCCCCOc1ccc(Nc2nc(-c3ccc(F)c(F)c3)cs2)cn1.
What is the InChIKey of 4-(3,4-difluorophenyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine?
The InChIKey is XZBJQIFYPPSNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3OS/c1-2-3-4-5-6-7-12-28-21-11-9-17(14-25-21)26-22-27-20(15-29-22)16-8-10-18(23)19(24)13-16/h8-11,13-15H,2-7,12H2,1H3,(H,26,27).
What are the key properties of 4-(3,4-difluorophenyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine?
4-(3,4-difluorophenyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine has a molecular weight of 417.53 g/mol, XLogP of 6.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 58791205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).