2-piperidin-4-yl-5-(3-propan-2-ylindazol-1-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid

C20H23F3N4O2S — CID 160532878

IUPAC2-piperidin-4-yl-5-(3-propan-2-ylindazol-1-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCC(C)c1nn(-c2cnc(C3CCNCC3)s2)c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4S.C2HF3O2/c1-12(2)17-14-5-3-4-6-15(14)22(21-17)16-11-20-18(23-16)13-7-9-19-10-8-13;3-2(4,5)1(6)7/h3-6,11-13,19H,7-10H2,1-2H3;(H,6,7)
InChIKeyRGHROLXNCDQVIA-UHFFFAOYSA-N
MW440.49 g/mol
LogP4.71
Rot. Bonds3

About 2-piperidin-4-yl-5-(3-propan-2-ylindazol-1-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid

2-piperidin-4-yl-5-(3-propan-2-ylindazol-1-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 160532878) has the molecular formula C20H23F3N4O2S and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-piperidin-4-yl-5-(3-propan-2-ylindazol-1-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-piperidin-4-yl-5-(3-propan-2-ylindazol-1-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID160532878
Molecular FormulaC20H23F3N4O2S
Molecular Weight440.49 g/mol
Exact Mass440.15
IUPAC Name2-piperidin-4-yl-5-(3-propan-2-ylindazol-1-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCC(C)c1nn(-c2cnc(C3CCNCC3)s2)c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4S.C2HF3O2/c1-12(2)17-14-5-3-4-6-15(14)22(21-17)16-11-20-18(23-16)13-7-9-19-10-8-13;3-2(4,5)1(6)7/h3-6,11-13,19H,7-10H2,1-2H3;(H,6,7)
InChIKeyRGHROLXNCDQVIA-UHFFFAOYSA-N
XLogP4.71
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-yl-5-(3-propan-2-ylindazol-1-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-piperidin-4-yl-5-(3-propan-2-ylindazol-1-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 160532878) is 2-piperidin-4-yl-5-(3-propan-2-ylindazol-1-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-piperidin-4-yl-5-(3-propan-2-ylindazol-1-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-piperidin-4-yl-5-(3-propan-2-ylindazol-1-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid is CC(C)c1nn(-c2cnc(C3CCNCC3)s2)c2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-piperidin-4-yl-5-(3-propan-2-ylindazol-1-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is RGHROLXNCDQVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S.C2HF3O2/c1-12(2)17-14-5-3-4-6-15(14)22(21-17)16-11-20-18(23-16)13-7-9-19-10-8-13;3-2(4,5)1(6)7/h3-6,11-13,19H,7-10H2,1-2H3;(H,6,7).
What are the key properties of 2-piperidin-4-yl-5-(3-propan-2-ylindazol-1-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-piperidin-4-yl-5-(3-propan-2-ylindazol-1-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 440.49 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-yl-5-(3-propan-2-ylindazol-1-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160532878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).