4-(2-methoxy-4-pyridinyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C17H14F3N3O3S2 — CID 164587596

IUPAC4-(2-methoxy-4-pyridinyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCOc1cc(-c2csc(Nc3ccc(S(C)(=O)=O)c(C(F)(F)F)c3)n2)ccn1
InChIInChI=1S/C17H14F3N3O3S2/c1-26-15-7-10(5-6-21-15)13-9-27-16(23-13)22-11-3-4-14(28(2,24)25)12(8-11)17(18,19)20/h3-9H,1-2H3,(H,22,23)
InChIKeyVCRVQTSASBDKTC-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.38
Rot. Bonds5

About 4-(2-methoxy-4-pyridinyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

4-(2-methoxy-4-pyridinyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 164587596) has the molecular formula C17H14F3N3O3S2 and a molecular weight of 429.45 g/mol. Its IUPAC name is 4-(2-methoxy-4-pyridinyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2-methoxy-4-pyridinyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID164587596
Molecular FormulaC17H14F3N3O3S2
Molecular Weight429.45 g/mol
Exact Mass429.04
IUPAC Name4-(2-methoxy-4-pyridinyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCOc1cc(-c2csc(Nc3ccc(S(C)(=O)=O)c(C(F)(F)F)c3)n2)ccn1
InChIInChI=1S/C17H14F3N3O3S2/c1-26-15-7-10(5-6-21-15)13-9-27-16(23-13)22-11-3-4-14(28(2,24)25)12(8-11)17(18,19)20/h3-9H,1-2H3,(H,22,23)
InChIKeyVCRVQTSASBDKTC-UHFFFAOYSA-N
XLogP4.38
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-4-pyridinyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-(2-methoxy-4-pyridinyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 164587596) is 4-(2-methoxy-4-pyridinyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2-methoxy-4-pyridinyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2-methoxy-4-pyridinyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is COc1cc(-c2csc(Nc3ccc(S(C)(=O)=O)c(C(F)(F)F)c3)n2)ccn1.
What is the InChIKey of 4-(2-methoxy-4-pyridinyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is VCRVQTSASBDKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S2/c1-26-15-7-10(5-6-21-15)13-9-27-16(23-13)22-11-3-4-14(28(2,24)25)12(8-11)17(18,19)20/h3-9H,1-2H3,(H,22,23).
What are the key properties of 4-(2-methoxy-4-pyridinyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
4-(2-methoxy-4-pyridinyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 429.45 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-4-pyridinyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 164587596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).