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

C23H27F3N4OS2 — CID 58792013

IUPAC4-(2-methoxypyrimidin-5-yl)-N-[4-octylsulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCCCCSc1ccc(Nc2nc(-c3cnc(OC)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C23H27F3N4OS2/c1-3-4-5-6-7-8-11-32-20-10-9-17(12-18(20)23(24,25)26)29-22-30-19(15-33-22)16-13-27-21(31-2)28-14-16/h9-10,12-15H,3-8,11H2,1-2H3,(H,29,30)
InChIKeySRSITCSUDNKYNZ-UHFFFAOYSA-N
MW496.62 g/mol
LogP7.82
Rot. Bonds12

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

4-(2-methoxypyrimidin-5-yl)-N-[4-octylsulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 58792013) has the molecular formula C23H27F3N4OS2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 4-(2-methoxypyrimidin-5-yl)-N-[4-octylsulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2-methoxypyrimidin-5-yl)-N-[4-octylsulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID58792013
Molecular FormulaC23H27F3N4OS2
Molecular Weight496.62 g/mol
Exact Mass496.16
IUPAC Name4-(2-methoxypyrimidin-5-yl)-N-[4-octylsulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCCCCCCCCSc1ccc(Nc2nc(-c3cnc(OC)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C23H27F3N4OS2/c1-3-4-5-6-7-8-11-32-20-10-9-17(12-18(20)23(24,25)26)29-22-30-19(15-33-22)16-13-27-21(31-2)28-14-16/h9-10,12-15H,3-8,11H2,1-2H3,(H,29,30)
InChIKeySRSITCSUDNKYNZ-UHFFFAOYSA-N
XLogP7.82
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-1-N-methyl-1-N-octyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 58791943
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-pyrimidin-5-yl-1,3-thiazol-2-amine
CID 58791233
4-(6-fluoro-3-pyridinyl)-N-[4-pentoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791211
4-(6-chloro-5-methyl-3-pyridinyl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791870
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine
CID 58791436
ethane;4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzene-1,2-diol
CID 143328650
4-(1-hydroxypyridin-1-ium-3-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 143328657
methyl-[5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]carbamic acid
CID 87424031
N-cyclopropyl-5-[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridine-2-carboxamide
CID 58791917
4-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzenesulfonamide
CID 58791906
N-[4-octan-2-yloxy-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791822
4-(2-methoxypyrimidin-5-yl)-2-[[4-octyl-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole
CID 162251850

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxypyrimidin-5-yl)-N-[4-octylsulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(2-methoxypyrimidin-5-yl)-N-[4-octylsulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 58792013) is 4-(2-methoxypyrimidin-5-yl)-N-[4-octylsulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2-methoxypyrimidin-5-yl)-N-[4-octylsulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2-methoxypyrimidin-5-yl)-N-[4-octylsulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is CCCCCCCCSc1ccc(Nc2nc(-c3cnc(OC)nc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 4-(2-methoxypyrimidin-5-yl)-N-[4-octylsulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is SRSITCSUDNKYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4OS2/c1-3-4-5-6-7-8-11-32-20-10-9-17(12-18(20)23(24,25)26)29-22-30-19(15-33-22)16-13-27-21(31-2)28-14-16/h9-10,12-15H,3-8,11H2,1-2H3,(H,29,30).
What are the key properties of 4-(2-methoxypyrimidin-5-yl)-N-[4-octylsulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
4-(2-methoxypyrimidin-5-yl)-N-[4-octylsulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 496.62 g/mol, XLogP of 7.82, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxypyrimidin-5-yl)-N-[4-octylsulfanyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 58792013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).