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

C32H37F3N4O2S — CID 53350234

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCN(C)CC(C)(C)COc1cccc(-c2sc(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc2C(F)(F)F)c1
InChIInChI=1S/C32H37F3N4O2S/c1-30(2,3)23-14-8-9-16-25(23)41-28-24(15-11-17-36-28)37-29-38-27(32(33,34)35)26(42-29)21-12-10-13-22(18-21)40-20-31(4,5)19-39(6)7/h8-18H,19-20H2,1-7H3,(H,37,38)
InChIKeyFZVJPIZZUWALPO-UHFFFAOYSA-N
MW598.74 g/mol
LogP9.02
Rot. Bonds10

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

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 53350234) has the molecular formula C32H37F3N4O2S and a molecular weight of 598.74 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID53350234
Molecular FormulaC32H37F3N4O2S
Molecular Weight598.74 g/mol
Exact Mass598.26
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCN(C)CC(C)(C)COc1cccc(-c2sc(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc2C(F)(F)F)c1
InChIInChI=1S/C32H37F3N4O2S/c1-30(2,3)23-14-8-9-16-25(23)41-28-24(15-11-17-36-28)37-29-38-27(32(33,34)35)26(42-29)21-12-10-13-22(18-21)40-20-31(4,5)19-39(6)7/h8-18H,19-20H2,1-7H3,(H,37,38)
InChIKeyFZVJPIZZUWALPO-UHFFFAOYSA-N
XLogP9.02
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 53350234) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is CN(C)CC(C)(C)COc1cccc(-c2sc(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc2C(F)(F)F)c1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is FZVJPIZZUWALPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O2S/c1-30(2,3)23-14-8-9-16-25(23)41-28-24(15-11-17-36-28)37-29-38-27(32(33,34)35)26(42-29)21-12-10-13-22(18-21)40-20-31(4,5)19-39(6)7/h8-18H,19-20H2,1-7H3,(H,37,38).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 598.74 g/mol, XLogP of 9.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 53350234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).