N-(5-amino-6-chloro-3-pyridinyl)-2-tert-butyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C15H16ClF3N4O3S — CID 170311651

IUPACN-(5-amino-6-chloro-3-pyridinyl)-2-tert-butyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1nc(C(=O)Nc2cnc(Cl)c(N)c2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15ClN4OS.C2HF3O2/c1-13(2,3)12-18-9(6-20-12)11(19)17-7-4-8(15)10(14)16-5-7;3-2(4,5)1(6)7/h4-6H,15H2,1-3H3,(H,17,19);(H,6,7)
InChIKeyWPPPNNQXSUBYBT-UHFFFAOYSA-N
MW424.83 g/mol
LogP3.96
Rot. Bonds2

About N-(5-amino-6-chloro-3-pyridinyl)-2-tert-butyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-(5-amino-6-chloro-3-pyridinyl)-2-tert-butyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 170311651) has the molecular formula C15H16ClF3N4O3S and a molecular weight of 424.83 g/mol. Its IUPAC name is N-(5-amino-6-chloro-3-pyridinyl)-2-tert-butyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(5-amino-6-chloro-3-pyridinyl)-2-tert-butyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID170311651
Molecular FormulaC15H16ClF3N4O3S
Molecular Weight424.83 g/mol
Exact Mass424.06
IUPAC NameN-(5-amino-6-chloro-3-pyridinyl)-2-tert-butyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1nc(C(=O)Nc2cnc(Cl)c(N)c2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15ClN4OS.C2HF3O2/c1-13(2,3)12-18-9(6-20-12)11(19)17-7-4-8(15)10(14)16-5-7;3-2(4,5)1(6)7/h4-6H,15H2,1-3H3,(H,17,19);(H,6,7)
InChIKeyWPPPNNQXSUBYBT-UHFFFAOYSA-N
XLogP3.96
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.83
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-6-chloro-3-pyridinyl)-2-tert-butyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(5-amino-6-chloro-3-pyridinyl)-2-tert-butyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 170311651) is N-(5-amino-6-chloro-3-pyridinyl)-2-tert-butyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(5-amino-6-chloro-3-pyridinyl)-2-tert-butyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(5-amino-6-chloro-3-pyridinyl)-2-tert-butyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)c1nc(C(=O)Nc2cnc(Cl)c(N)c2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(5-amino-6-chloro-3-pyridinyl)-2-tert-butyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WPPPNNQXSUBYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS.C2HF3O2/c1-13(2,3)12-18-9(6-20-12)11(19)17-7-4-8(15)10(14)16-5-7;3-2(4,5)1(6)7/h4-6H,15H2,1-3H3,(H,17,19);(H,6,7).
What are the key properties of N-(5-amino-6-chloro-3-pyridinyl)-2-tert-butyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(5-amino-6-chloro-3-pyridinyl)-2-tert-butyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 424.83 g/mol, XLogP of 3.96, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-6-chloro-3-pyridinyl)-2-tert-butyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170311651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).