N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide

C21H25N3O3S — CID 68623194

IUPACN-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide
SMILESCOc1ccc(C#N)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1
InChIInChI=1S/C21H25N3O3S/c1-21(2,3)18-13-24(12-15-6-5-9-27-15)20(28-18)23-19(25)16-10-14(11-22)7-8-17(16)26-4/h7-8,10,13,15H,5-6,9,12H2,1-4H3/b23-20+/t15-/m1/s1
InChIKeyFXNRADPNYAQEDV-DXPKEERLSA-N
MW399.52 g/mol
LogP3.65
Rot. Bonds4

About N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide

N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide (PubChem CID 68623194) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide
PubChem CID68623194
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide
SMILESCOc1ccc(C#N)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1
InChIInChI=1S/C21H25N3O3S/c1-21(2,3)18-13-24(12-15-6-5-9-27-15)20(28-18)23-19(25)16-10-14(11-22)7-8-17(16)26-4/h7-8,10,13,15H,5-6,9,12H2,1-4H3/b23-20+/t15-/m1/s1
InChIKeyFXNRADPNYAQEDV-DXPKEERLSA-N
XLogP3.65
TPSA76.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 24899436
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-oxolan-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 68555446
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide
CID 68623943
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide
CID 71205507
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 68554393
2-acetamidooxy-N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-(trifluoromethyl)benzamide
CID 87347869
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 71205455
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[(2Z)-2-[(2-methylpropan-2-yl)oxyimino]propoxy]-5-(trifluoromethyl)benzamide
CID 87350392
2-methoxy-N-[5-methyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]benzamide
CID 24898272
(3R)-2-tert-butyl-3-[[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 71205486
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
N-[5-tert-butyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-(pyrrolidin-2-ylmethylamino)-5-(trifluoromethyl)benzamide
CID 67608153

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide?
The IUPAC name of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide (CID 68623194) is N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide.
What is the SMILES notation for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide?
The canonical SMILES for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide is COc1ccc(C#N)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1.
What is the InChIKey of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide?
The InChIKey is FXNRADPNYAQEDV-DXPKEERLSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-21(2,3)18-13-24(12-15-6-5-9-27-15)20(28-18)23-19(25)16-10-14(11-22)7-8-17(16)26-4/h7-8,10,13,15H,5-6,9,12H2,1-4H3/b23-20+/t15-/m1/s1.
What are the key properties of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide?
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-cyano-2-methoxybenzamide has a molecular weight of 399.52 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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]-5-cyano-2-methoxybenzamide is sourced from PubChem (CID 68623194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).