N-[4-[4-[4-(dimethylamino)phenyl]butoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine

C27H27F3N4OS — CID 25122033

IUPACN-[4-[4-[4-(dimethylamino)phenyl]butoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCN(C)c1ccc(CCCCOc2ccc(Nc3nc(-c4cccnc4)cs3)cc2C(F)(F)F)cc1
InChIInChI=1S/C27H27F3N4OS/c1-34(2)22-11-8-19(9-12-22)6-3-4-15-35-25-13-10-21(16-23(25)27(28,29)30)32-26-33-24(18-36-26)20-7-5-14-31-17-20/h5,7-14,16-18H,3-4,6,15H2,1-2H3,(H,32,33)
InChIKeyGIMUTBWMKLCZPT-UHFFFAOYSA-N
MW512.60 g/mol
LogP7.44
Rot. Bonds10

About N-[4-[4-[4-(dimethylamino)phenyl]butoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine

N-[4-[4-[4-(dimethylamino)phenyl]butoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 25122033) has the molecular formula C27H27F3N4OS and a molecular weight of 512.60 g/mol. Its IUPAC name is N-[4-[4-[4-(dimethylamino)phenyl]butoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-[4-[4-(dimethylamino)phenyl]butoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID25122033
Molecular FormulaC27H27F3N4OS
Molecular Weight512.60 g/mol
Exact Mass512.19
IUPAC NameN-[4-[4-[4-(dimethylamino)phenyl]butoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCN(C)c1ccc(CCCCOc2ccc(Nc3nc(-c4cccnc4)cs3)cc2C(F)(F)F)cc1
InChIInChI=1S/C27H27F3N4OS/c1-34(2)22-11-8-19(9-12-22)6-3-4-15-35-25-13-10-21(16-23(25)27(28,29)30)32-26-33-24(18-36-26)20-7-5-14-31-17-20/h5,7-14,16-18H,3-4,6,15H2,1-2H3,(H,32,33)
InChIKeyGIMUTBWMKLCZPT-UHFFFAOYSA-N
XLogP7.44
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(dimethylamino)phenyl]butoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[4-[4-[4-(dimethylamino)phenyl]butoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 25122033) is N-[4-[4-[4-(dimethylamino)phenyl]butoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-[4-[4-(dimethylamino)phenyl]butoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-[4-[4-(dimethylamino)phenyl]butoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is CN(C)c1ccc(CCCCOc2ccc(Nc3nc(-c4cccnc4)cs3)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-[4-[4-(dimethylamino)phenyl]butoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is GIMUTBWMKLCZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4OS/c1-34(2)22-11-8-19(9-12-22)6-3-4-15-35-25-13-10-21(16-23(25)27(28,29)30)32-26-33-24(18-36-26)20-7-5-14-31-17-20/h5,7-14,16-18H,3-4,6,15H2,1-2H3,(H,32,33).
What are the key properties of N-[4-[4-[4-(dimethylamino)phenyl]butoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
N-[4-[4-[4-(dimethylamino)phenyl]butoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 512.60 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(dimethylamino)phenyl]butoxy]-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 25122033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).