N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxan-2-yloxyamino)prop-1-enoxy]-5-(trifluoromethyl)benzamide

C28H36F3N3O5S — CID 91158858

IUPACN-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxan-2-yloxyamino)prop-1-enoxy]-5-(trifluoromethyl)benzamide
SMILESCC(=COc1ccc(C(F)(F)F)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1)NOC1CCCCO1
InChIInChI=1S/C28H36F3N3O5S/c1-18(33-39-24-9-5-6-12-37-24)17-38-22-11-10-19(28(29,30)31)14-21(22)25(35)32-26-34(15-20-8-7-13-36-20)16-23(40-26)27(2,3)4/h10-11,14,16-17,20,24,33H,5-9,12-13,15H2,1-4H3/b18-17?,32-26+/t20-,24?/m1/s1
InChIKeyYJBBVGRORNUWKS-CPXVOEIJSA-N
MW583.67 g/mol
LogP6.07
Rot. Bonds8

About N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxan-2-yloxyamino)prop-1-enoxy]-5-(trifluoromethyl)benzamide

N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxan-2-yloxyamino)prop-1-enoxy]-5-(trifluoromethyl)benzamide (PubChem CID 91158858) has the molecular formula C28H36F3N3O5S and a molecular weight of 583.67 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxan-2-yloxyamino)prop-1-enoxy]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxan-2-yloxyamino)prop-1-enoxy]-5-(trifluoromethyl)benzamide
PubChem CID91158858
Molecular FormulaC28H36F3N3O5S
Molecular Weight583.67 g/mol
Exact Mass583.23
IUPAC NameN-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxan-2-yloxyamino)prop-1-enoxy]-5-(trifluoromethyl)benzamide
SMILESCC(=COc1ccc(C(F)(F)F)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1)NOC1CCCCO1
InChIInChI=1S/C28H36F3N3O5S/c1-18(33-39-24-9-5-6-12-37-24)17-38-22-11-10-19(28(29,30)31)14-21(22)25(35)32-26-34(15-20-8-7-13-36-20)16-23(40-26)27(2,3)4/h10-11,14,16-17,20,24,33H,5-9,12-13,15H2,1-4H3/b18-17?,32-26+/t20-,24?/m1/s1
InChIKeyYJBBVGRORNUWKS-CPXVOEIJSA-N
XLogP6.07
TPSA83.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxan-2-yloxyamino)prop-1-enoxy]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxan-2-yloxyamino)prop-1-enoxy]-5-(trifluoromethyl)benzamide (CID 91158858) is N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxan-2-yloxyamino)prop-1-enoxy]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxan-2-yloxyamino)prop-1-enoxy]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxan-2-yloxyamino)prop-1-enoxy]-5-(trifluoromethyl)benzamide is CC(=COc1ccc(C(F)(F)F)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1)NOC1CCCCO1.
What is the InChIKey of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxan-2-yloxyamino)prop-1-enoxy]-5-(trifluoromethyl)benzamide?
The InChIKey is YJBBVGRORNUWKS-CPXVOEIJSA-N. The full InChI is InChI=1S/C28H36F3N3O5S/c1-18(33-39-24-9-5-6-12-37-24)17-38-22-11-10-19(28(29,30)31)14-21(22)25(35)32-26-34(15-20-8-7-13-36-20)16-23(40-26)27(2,3)4/h10-11,14,16-17,20,24,33H,5-9,12-13,15H2,1-4H3/b18-17?,32-26+/t20-,24?/m1/s1.
What are the key properties of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxan-2-yloxyamino)prop-1-enoxy]-5-(trifluoromethyl)benzamide?
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxan-2-yloxyamino)prop-1-enoxy]-5-(trifluoromethyl)benzamide has a molecular weight of 583.67 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxan-2-yloxyamino)prop-1-enoxy]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 91158858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).