2-(2,3-dihydro-1,3-thiazol-2-yl)-5-(2-methylpropyl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide

C17H22F3N3O2S2 — CID 130348666

IUPAC2-(2,3-dihydro-1,3-thiazol-2-yl)-5-(2-methylpropyl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)Cc1sc(C2NC=CS2)nc1C(=O)NCCCCC(=O)C(F)(F)F
InChIInChI=1S/C17H22F3N3O2S2/c1-10(2)9-11-13(23-16(27-11)15-22-7-8-26-15)14(25)21-6-4-3-5-12(24)17(18,19)20/h7-8,10,15,22H,3-6,9H2,1-2H3,(H,21,25)
InChIKeyDUAVUXRSIFBXGI-UHFFFAOYSA-N
MW421.51 g/mol
LogP4.18
Rot. Bonds9

About 2-(2,3-dihydro-1,3-thiazol-2-yl)-5-(2-methylpropyl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide

2-(2,3-dihydro-1,3-thiazol-2-yl)-5-(2-methylpropyl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide (PubChem CID 130348666) has the molecular formula C17H22F3N3O2S2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,3-thiazol-2-yl)-5-(2-methylpropyl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,3-thiazol-2-yl)-5-(2-methylpropyl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
PubChem CID130348666
Molecular FormulaC17H22F3N3O2S2
Molecular Weight421.51 g/mol
Exact Mass421.11
IUPAC Name2-(2,3-dihydro-1,3-thiazol-2-yl)-5-(2-methylpropyl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)Cc1sc(C2NC=CS2)nc1C(=O)NCCCCC(=O)C(F)(F)F
InChIInChI=1S/C17H22F3N3O2S2/c1-10(2)9-11-13(23-16(27-11)15-22-7-8-26-15)14(25)21-6-4-3-5-12(24)17(18,19)20/h7-8,10,15,22H,3-6,9H2,1-2H3,(H,21,25)
InChIKeyDUAVUXRSIFBXGI-UHFFFAOYSA-N
XLogP4.18
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,3-dihydro-1,3-thiazol-2-yl)-5-(2-methylpropyl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
CID 91938063
5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
CID 126582839
5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
CID 126582841
5-cyclopropyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
CID 126582843
5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(7,7,7-trifluoro-6-oxoheptyl)-1,3-thiazole-4-carboxamide
CID 126582907
5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(5,5,5-trifluoro-4-oxopentyl)-1,3-thiazole-4-carboxamide
CID 126582908
US9216962, Cfh381-B
CID 71468526
US9216962, Cfh397
CID 71468926
US9216962, Cfh412
CID 71469277
US9216962, Cfh426
CID 71469278
US9216962, Cfh440
CID 71469279
2-carbamothioyl-5-cyclopropyl-N-(6,6,6-trifluoro-5-iminohexyl)-1,3-thiazole-4-carboxamide
CID 126546910

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,3-thiazol-2-yl)-5-(2-methylpropyl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2,3-dihydro-1,3-thiazol-2-yl)-5-(2-methylpropyl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide (CID 130348666) is 2-(2,3-dihydro-1,3-thiazol-2-yl)-5-(2-methylpropyl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2,3-dihydro-1,3-thiazol-2-yl)-5-(2-methylpropyl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2,3-dihydro-1,3-thiazol-2-yl)-5-(2-methylpropyl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide is CC(C)Cc1sc(C2NC=CS2)nc1C(=O)NCCCCC(=O)C(F)(F)F.
What is the InChIKey of 2-(2,3-dihydro-1,3-thiazol-2-yl)-5-(2-methylpropyl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DUAVUXRSIFBXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2S2/c1-10(2)9-11-13(23-16(27-11)15-22-7-8-26-15)14(25)21-6-4-3-5-12(24)17(18,19)20/h7-8,10,15,22H,3-6,9H2,1-2H3,(H,21,25).
What are the key properties of 2-(2,3-dihydro-1,3-thiazol-2-yl)-5-(2-methylpropyl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
2-(2,3-dihydro-1,3-thiazol-2-yl)-5-(2-methylpropyl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,3-thiazol-2-yl)-5-(2-methylpropyl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 130348666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).