4-amino-2-(propan-2-ylamino)-N-(5,5,5-trifluoropentyl)-1,3-thiazole-5-carboxamide

C12H19F3N4OS — CID 116672188

IUPAC4-amino-2-(propan-2-ylamino)-N-(5,5,5-trifluoropentyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)Nc1nc(N)c(C(=O)NCCCCC(F)(F)F)s1
InChIInChI=1S/C12H19F3N4OS/c1-7(2)18-11-19-9(16)8(21-11)10(20)17-6-4-3-5-12(13,14)15/h7H,3-6,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyISXVEPGRGQUEFJ-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.01
Rot. Bonds7

About 4-amino-2-(propan-2-ylamino)-N-(5,5,5-trifluoropentyl)-1,3-thiazole-5-carboxamide

4-amino-2-(propan-2-ylamino)-N-(5,5,5-trifluoropentyl)-1,3-thiazole-5-carboxamide (PubChem CID 116672188) has the molecular formula C12H19F3N4OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 4-amino-2-(propan-2-ylamino)-N-(5,5,5-trifluoropentyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(propan-2-ylamino)-N-(5,5,5-trifluoropentyl)-1,3-thiazole-5-carboxamide
PubChem CID116672188
Molecular FormulaC12H19F3N4OS
Molecular Weight324.37 g/mol
Exact Mass324.12
IUPAC Name4-amino-2-(propan-2-ylamino)-N-(5,5,5-trifluoropentyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)Nc1nc(N)c(C(=O)NCCCCC(F)(F)F)s1
InChIInChI=1S/C12H19F3N4OS/c1-7(2)18-11-19-9(16)8(21-11)10(20)17-6-4-3-5-12(13,14)15/h7H,3-6,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyISXVEPGRGQUEFJ-UHFFFAOYSA-N
XLogP3.01
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(propan-2-ylamino)-N-(5,5,5-trifluoropentyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(propan-2-ylamino)-N-(5,5,5-trifluoropentyl)-1,3-thiazole-5-carboxamide (CID 116672188) is 4-amino-2-(propan-2-ylamino)-N-(5,5,5-trifluoropentyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(propan-2-ylamino)-N-(5,5,5-trifluoropentyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(propan-2-ylamino)-N-(5,5,5-trifluoropentyl)-1,3-thiazole-5-carboxamide is CC(C)Nc1nc(N)c(C(=O)NCCCCC(F)(F)F)s1.
What is the InChIKey of 4-amino-2-(propan-2-ylamino)-N-(5,5,5-trifluoropentyl)-1,3-thiazole-5-carboxamide?
The InChIKey is ISXVEPGRGQUEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4OS/c1-7(2)18-11-19-9(16)8(21-11)10(20)17-6-4-3-5-12(13,14)15/h7H,3-6,16H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 4-amino-2-(propan-2-ylamino)-N-(5,5,5-trifluoropentyl)-1,3-thiazole-5-carboxamide?
4-amino-2-(propan-2-ylamino)-N-(5,5,5-trifluoropentyl)-1,3-thiazole-5-carboxamide has a molecular weight of 324.37 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(propan-2-ylamino)-N-(5,5,5-trifluoropentyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116672188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).