N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-propyl-4-(trifluoromethyl)-1,3-thiazol-2-amine

C22H24F3N3OS — CID 143693019

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-propyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCCCc1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C22H24F3N3OS/c1-5-9-17-18(22(23,24)25)28-20(30-17)27-15-11-8-13-26-19(15)29-16-12-7-6-10-14(16)21(2,3)4/h6-8,10-13H,5,9H2,1-4H3,(H,27,28)
InChIKeyHNIUQCHMLFEDOA-UHFFFAOYSA-N
MW435.52 g/mol
LogP7.34
Rot. Bonds6

About N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-propyl-4-(trifluoromethyl)-1,3-thiazol-2-amine

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-propyl-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 143693019) has the molecular formula C22H24F3N3OS and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-propyl-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-propyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID143693019
Molecular FormulaC22H24F3N3OS
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-propyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCCCc1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C22H24F3N3OS/c1-5-9-17-18(22(23,24)25)28-20(30-17)27-15-11-8-13-26-19(15)29-16-12-7-6-10-14(16)21(2,3)4/h6-8,10-13H,5,9H2,1-4H3,(H,27,28)
InChIKeyHNIUQCHMLFEDOA-UHFFFAOYSA-N
XLogP7.34
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-propyl-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-propyl-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 143693019) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-propyl-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-propyl-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-propyl-4-(trifluoromethyl)-1,3-thiazol-2-amine is CCCc1sc(Nc2cccnc2Oc2ccccc2C(C)(C)C)nc1C(F)(F)F.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-propyl-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is HNIUQCHMLFEDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3OS/c1-5-9-17-18(22(23,24)25)28-20(30-17)27-15-11-8-13-26-19(15)29-16-12-7-6-10-14(16)21(2,3)4/h6-8,10-13H,5,9H2,1-4H3,(H,27,28).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-propyl-4-(trifluoromethyl)-1,3-thiazol-2-amine?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-propyl-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 435.52 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-propyl-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 143693019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).