5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-[(E)-5-(trifluoromethyl)oct-5-enyl]-1,3-thiazole-4-carboxamide

C19H22F3N3OS2 — CID 130348559

IUPAC5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-[(E)-5-(trifluoromethyl)oct-5-enyl]-1,3-thiazole-4-carboxamide
SMILESCC/C=C(\CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)C(F)(F)F
InChIInChI=1S/C19H22F3N3OS2/c1-2-5-13(19(20,21)22)6-3-4-9-23-16(26)14-15(12-7-8-12)28-18(25-14)17-24-10-11-27-17/h5,10-12H,2-4,6-9H2,1H3,(H,23,26)/b13-5+
InChIKeyDTTGNJZSGOVYEV-WLRTZDKTSA-N
MW429.53 g/mol
LogP5.94
Rot. Bonds9

About 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-[(E)-5-(trifluoromethyl)oct-5-enyl]-1,3-thiazole-4-carboxamide

5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-[(E)-5-(trifluoromethyl)oct-5-enyl]-1,3-thiazole-4-carboxamide (PubChem CID 130348559) has the molecular formula C19H22F3N3OS2 and a molecular weight of 429.53 g/mol. Its IUPAC name is 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-[(E)-5-(trifluoromethyl)oct-5-enyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-[(E)-5-(trifluoromethyl)oct-5-enyl]-1,3-thiazole-4-carboxamide
PubChem CID130348559
Molecular FormulaC19H22F3N3OS2
Molecular Weight429.53 g/mol
Exact Mass429.12
IUPAC Name5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-[(E)-5-(trifluoromethyl)oct-5-enyl]-1,3-thiazole-4-carboxamide
SMILESCC/C=C(\CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)C(F)(F)F
InChIInChI=1S/C19H22F3N3OS2/c1-2-5-13(19(20,21)22)6-3-4-9-23-16(26)14-15(12-7-8-12)28-18(25-14)17-24-10-11-27-17/h5,10-12H,2-4,6-9H2,1H3,(H,23,26)/b13-5+
InChIKeyDTTGNJZSGOVYEV-WLRTZDKTSA-N
XLogP5.94
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.53
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-[(E)-5-(trifluoromethyl)oct-5-enyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-[(E)-5-(trifluoromethyl)oct-5-enyl]-1,3-thiazole-4-carboxamide (CID 130348559) is 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-[(E)-5-(trifluoromethyl)oct-5-enyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-[(E)-5-(trifluoromethyl)oct-5-enyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-[(E)-5-(trifluoromethyl)oct-5-enyl]-1,3-thiazole-4-carboxamide is CC/C=C(\CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1)C(F)(F)F.
What is the InChIKey of 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-[(E)-5-(trifluoromethyl)oct-5-enyl]-1,3-thiazole-4-carboxamide?
The InChIKey is DTTGNJZSGOVYEV-WLRTZDKTSA-N. The full InChI is InChI=1S/C19H22F3N3OS2/c1-2-5-13(19(20,21)22)6-3-4-9-23-16(26)14-15(12-7-8-12)28-18(25-14)17-24-10-11-27-17/h5,10-12H,2-4,6-9H2,1H3,(H,23,26)/b13-5+.
What are the key properties of 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-[(E)-5-(trifluoromethyl)oct-5-enyl]-1,3-thiazole-4-carboxamide?
5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-[(E)-5-(trifluoromethyl)oct-5-enyl]-1,3-thiazole-4-carboxamide has a molecular weight of 429.53 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(1,3-thiazol-2-yl)-N-[(E)-5-(trifluoromethyl)oct-5-enyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 130348559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).