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

C16H18F3N3O2S2 — CID 144935370

IUPAC5-cyclopropyl-2-(2,3-dihydro-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCCC(=O)C(F)(F)F)c1nc(C2NC=CS2)sc1C1CC1
InChIInChI=1S/C16H18F3N3O2S2/c17-16(18,19)10(23)3-1-2-6-20-13(24)11-12(9-4-5-9)26-15(22-11)14-21-7-8-25-14/h7-9,14,21H,1-6H2,(H,20,24)
InChIKeyCSCOBIJCKLFUTO-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.86
Rot. Bonds8

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

5-cyclopropyl-2-(2,3-dihydro-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide (PubChem CID 144935370) has the molecular formula C16H18F3N3O2S2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 5-cyclopropyl-2-(2,3-dihydro-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-2-(2,3-dihydro-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
PubChem CID144935370
Molecular FormulaC16H18F3N3O2S2
Molecular Weight405.47 g/mol
Exact Mass405.08
IUPAC Name5-cyclopropyl-2-(2,3-dihydro-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCCC(=O)C(F)(F)F)c1nc(C2NC=CS2)sc1C1CC1
InChIInChI=1S/C16H18F3N3O2S2/c17-16(18,19)10(23)3-1-2-6-20-13(24)11-12(9-4-5-9)26-15(22-11)14-21-7-8-25-14/h7-9,14,21H,1-6H2,(H,20,24)
InChIKeyCSCOBIJCKLFUTO-UHFFFAOYSA-N
XLogP3.86
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-cyclopropyl-2-(2,3-dihydro-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-2-(2,3-dihydro-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide (CID 144935370) is 5-cyclopropyl-2-(2,3-dihydro-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-(2,3-dihydro-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-2-(2,3-dihydro-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide is O=C(NCCCCC(=O)C(F)(F)F)c1nc(C2NC=CS2)sc1C1CC1.
What is the InChIKey of 5-cyclopropyl-2-(2,3-dihydro-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CSCOBIJCKLFUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S2/c17-16(18,19)10(23)3-1-2-6-20-13(24)11-12(9-4-5-9)26-15(22-11)14-21-7-8-25-14/h7-9,14,21H,1-6H2,(H,20,24).
What are the key properties of 5-cyclopropyl-2-(2,3-dihydro-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide?
5-cyclopropyl-2-(2,3-dihydro-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide has a molecular weight of 405.47 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(2,3-dihydro-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 144935370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).