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

C17H18F3N3O2S2 — CID 126582839

IUPAC5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
SMILESCc1cnc(-c2nc(C(=O)NCCCCC(=O)C(F)(F)F)c(C3CC3)s2)s1
InChIInChI=1S/C17H18F3N3O2S2/c1-9-8-22-15(26-9)16-23-12(13(27-16)10-5-6-10)14(25)21-7-3-2-4-11(24)17(18,19)20/h8,10H,2-7H2,1H3,(H,21,25)
InChIKeyGJSCCYDUKNGSLB-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.48
Rot. Bonds8

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

5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide (PubChem CID 126582839) has the molecular formula C17H18F3N3O2S2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
PubChem CID126582839
Molecular FormulaC17H18F3N3O2S2
Molecular Weight417.48 g/mol
Exact Mass417.08
IUPAC Name5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
SMILESCc1cnc(-c2nc(C(=O)NCCCCC(=O)C(F)(F)F)c(C3CC3)s2)s1
InChIInChI=1S/C17H18F3N3O2S2/c1-9-8-22-15(26-9)16-23-12(13(27-16)10-5-6-10)14(25)21-7-3-2-4-11(24)17(18,19)20/h8,10H,2-7H2,1H3,(H,21,25)
InChIKeyGJSCCYDUKNGSLB-UHFFFAOYSA-N
XLogP4.48
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bisthianostat
CID 71468161
N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71467962
N-[5-(hydroxyamino)-5-oxopentyl]-5-(2-propan-2-ylcyclopropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71468163
5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
CID 91938063
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, Cfh396
CID 71468052
US9216962, Cfh410
CID 71468053
US9216962, Cfh424
CID 71468054
US9216962, Cfh381-C
CID 71468397

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide (CID 126582839) is 5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide is Cc1cnc(-c2nc(C(=O)NCCCCC(=O)C(F)(F)F)c(C3CC3)s2)s1.
What is the InChIKey of 5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
The InChIKey is GJSCCYDUKNGSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2S2/c1-9-8-22-15(26-9)16-23-12(13(27-16)10-5-6-10)14(25)21-7-3-2-4-11(24)17(18,19)20/h8,10H,2-7H2,1H3,(H,21,25).
What are the key properties of 5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(5-methyl-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126582839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).