N-[5-(5-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid

C14H14F3N3O4S — CID 87176806

IUPACN-[5-(5-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cncc(-c2sc(NC(C)=O)nc2C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13N3O2S.C2HF3O2/c1-7-11(18-12(14-7)15-8(2)16)9-4-10(17-3)6-13-5-9;3-2(4,5)1(6)7/h4-6H,1-3H3,(H,14,15,16);(H,6,7)
InChIKeyPTVKFXLWTYQIMU-UHFFFAOYSA-N
MW377.34 g/mol
LogP3.11
Rot. Bonds3

About N-[5-(5-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid

N-[5-(5-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 87176806) has the molecular formula C14H14F3N3O4S and a molecular weight of 377.34 g/mol. Its IUPAC name is N-[5-(5-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-(5-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID87176806
Molecular FormulaC14H14F3N3O4S
Molecular Weight377.34 g/mol
Exact Mass377.07
IUPAC NameN-[5-(5-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1cncc(-c2sc(NC(C)=O)nc2C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H13N3O2S.C2HF3O2/c1-7-11(18-12(14-7)15-8(2)16)9-4-10(17-3)6-13-5-9;3-2(4,5)1(6)7/h4-6H,1-3H3,(H,14,15,16);(H,6,7)
InChIKeyPTVKFXLWTYQIMU-UHFFFAOYSA-N
XLogP3.11
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-(5-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid (CID 87176806) is N-[5-(5-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-(5-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-(5-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid is COc1cncc(-c2sc(NC(C)=O)nc2C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-(5-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is PTVKFXLWTYQIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S.C2HF3O2/c1-7-11(18-12(14-7)15-8(2)16)9-4-10(17-3)6-13-5-9;3-2(4,5)1(6)7/h4-6H,1-3H3,(H,14,15,16);(H,6,7).
What are the key properties of N-[5-(5-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid?
N-[5-(5-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 377.34 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-methoxy-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87176806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).