N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

C29H37F3N6O2S — CID 59128917

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(N2CCN(CCN3CCOCC3)CC2)s1
InChIInChI=1S/C29H37F3N6O2S/c1-28(2,3)21-7-4-5-9-23(21)40-25-22(8-6-10-33-25)34-27-35-24(29(30,31)32)26(41-27)38-15-13-36(14-16-38)11-12-37-17-19-39-20-18-37/h4-10H,11-20H2,1-3H3,(H,34,35)
InChIKeyLJCQNKNJYXWDML-UHFFFAOYSA-N
MW590.72 g/mol
LogP5.84
Rot. Bonds8

About N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 59128917) has the molecular formula C29H37F3N6O2S and a molecular weight of 590.72 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID59128917
Molecular FormulaC29H37F3N6O2S
Molecular Weight590.72 g/mol
Exact Mass590.27
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(N2CCN(CCN3CCOCC3)CC2)s1
InChIInChI=1S/C29H37F3N6O2S/c1-28(2,3)21-7-4-5-9-23(21)40-25-22(8-6-10-33-25)34-27-35-24(29(30,31)32)26(41-27)38-15-13-36(14-16-38)11-12-37-17-19-39-20-18-37/h4-10H,11-20H2,1-3H3,(H,34,35)
InChIKeyLJCQNKNJYXWDML-UHFFFAOYSA-N
XLogP5.84
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 59128917) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(F)(F)F)c(N2CCN(CCN3CCOCC3)CC2)s1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is LJCQNKNJYXWDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N6O2S/c1-28(2,3)21-7-4-5-9-23(21)40-25-22(8-6-10-33-25)34-27-35-24(29(30,31)32)26(41-27)38-15-13-36(14-16-38)11-12-37-17-19-39-20-18-37/h4-10H,11-20H2,1-3H3,(H,34,35).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 590.72 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 59128917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).