(2-amino-4-methyl-1,3-thiazol-5-yl)-[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C18H25F3N6O3S — CID 154892494

IUPAC(2-amino-4-methyl-1,3-thiazol-5-yl)-[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCCCc1cn(CC2CCCN(C(=O)c3sc(N)nc3C)C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6OS.C2HF3O2/c1-3-5-13-10-22(20-19-13)9-12-6-4-7-21(8-12)15(23)14-11(2)18-16(17)24-14;3-2(4,5)1(6)7/h10,12H,3-9H2,1-2H3,(H2,17,18);(H,6,7)
InChIKeyGCSFVBXXAZVUMU-UHFFFAOYSA-N
MW462.50 g/mol
LogP2.76
Rot. Bonds5

About (2-amino-4-methyl-1,3-thiazol-5-yl)-[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

(2-amino-4-methyl-1,3-thiazol-5-yl)-[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 154892494) has the molecular formula C18H25F3N6O3S and a molecular weight of 462.50 g/mol. Its IUPAC name is (2-amino-4-methyl-1,3-thiazol-5-yl)-[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-amino-4-methyl-1,3-thiazol-5-yl)-[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID154892494
Molecular FormulaC18H25F3N6O3S
Molecular Weight462.50 g/mol
Exact Mass462.17
IUPAC Name(2-amino-4-methyl-1,3-thiazol-5-yl)-[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCCCc1cn(CC2CCCN(C(=O)c3sc(N)nc3C)C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6OS.C2HF3O2/c1-3-5-13-10-22(20-19-13)9-12-6-4-7-21(8-12)15(23)14-11(2)18-16(17)24-14;3-2(4,5)1(6)7/h10,12H,3-9H2,1-2H3,(H2,17,18);(H,6,7)
InChIKeyGCSFVBXXAZVUMU-UHFFFAOYSA-N
XLogP2.76
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methyl-1,3-thiazol-5-yl)-[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-amino-4-methyl-1,3-thiazol-5-yl)-[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 154892494) is (2-amino-4-methyl-1,3-thiazol-5-yl)-[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-amino-4-methyl-1,3-thiazol-5-yl)-[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-amino-4-methyl-1,3-thiazol-5-yl)-[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is CCCc1cn(CC2CCCN(C(=O)c3sc(N)nc3C)C2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of (2-amino-4-methyl-1,3-thiazol-5-yl)-[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GCSFVBXXAZVUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6OS.C2HF3O2/c1-3-5-13-10-22(20-19-13)9-12-6-4-7-21(8-12)15(23)14-11(2)18-16(17)24-14;3-2(4,5)1(6)7/h10,12H,3-9H2,1-2H3,(H2,17,18);(H,6,7).
What are the key properties of (2-amino-4-methyl-1,3-thiazol-5-yl)-[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
(2-amino-4-methyl-1,3-thiazol-5-yl)-[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 462.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methyl-1,3-thiazol-5-yl)-[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154892494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).