N-[5-tert-butyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-(pyrrolidin-2-ylmethylamino)-5-(trifluoromethyl)benzamide

C25H33F3N4O2S — CID 67608153

IUPACN-[5-tert-butyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-(pyrrolidin-2-ylmethylamino)-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1cn(CC2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2NCC2CCCN2)s1
InChIInChI=1S/C25H33F3N4O2S/c1-24(2,3)21-15-32(14-18-7-5-11-34-18)23(35-21)31-22(33)19-12-16(25(26,27)28)8-9-20(19)30-13-17-6-4-10-29-17/h8-9,12,15,17-18,29-30H,4-7,10-11,13-14H2,1-3H3/b31-23-
InChIKeyWKCXMGYBZDUMTO-SXBRIOAWSA-N
MW510.63 g/mol
LogP4.95
Rot. Bonds6

About N-[5-tert-butyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-(pyrrolidin-2-ylmethylamino)-5-(trifluoromethyl)benzamide

N-[5-tert-butyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-(pyrrolidin-2-ylmethylamino)-5-(trifluoromethyl)benzamide (PubChem CID 67608153) has the molecular formula C25H33F3N4O2S and a molecular weight of 510.63 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-(pyrrolidin-2-ylmethylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-(pyrrolidin-2-ylmethylamino)-5-(trifluoromethyl)benzamide
PubChem CID67608153
Molecular FormulaC25H33F3N4O2S
Molecular Weight510.63 g/mol
Exact Mass510.23
IUPAC NameN-[5-tert-butyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-(pyrrolidin-2-ylmethylamino)-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1cn(CC2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2NCC2CCCN2)s1
InChIInChI=1S/C25H33F3N4O2S/c1-24(2,3)21-15-32(14-18-7-5-11-34-18)23(35-21)31-22(33)19-12-16(25(26,27)28)8-9-20(19)30-13-17-6-4-10-29-17/h8-9,12,15,17-18,29-30H,4-7,10-11,13-14H2,1-3H3/b31-23-
InChIKeyWKCXMGYBZDUMTO-SXBRIOAWSA-N
XLogP4.95
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[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-[[(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]-2-(thiomorpholin-4-ylmethyl)-5-(trifluoromethyl)benzamide
CID 68621779
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
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
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-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-1-(methoxymethyl)pyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 71205455
(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
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[2-[[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl]carbamic acid
CID 68556092
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]-5-cyano-2-methoxybenzamide
CID 68623194

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-(pyrrolidin-2-ylmethylamino)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-tert-butyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-(pyrrolidin-2-ylmethylamino)-5-(trifluoromethyl)benzamide (CID 67608153) is N-[5-tert-butyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-(pyrrolidin-2-ylmethylamino)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-(pyrrolidin-2-ylmethylamino)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-tert-butyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-(pyrrolidin-2-ylmethylamino)-5-(trifluoromethyl)benzamide is CC(C)(C)c1cn(CC2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2NCC2CCCN2)s1.
What is the InChIKey of N-[5-tert-butyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-(pyrrolidin-2-ylmethylamino)-5-(trifluoromethyl)benzamide?
The InChIKey is WKCXMGYBZDUMTO-SXBRIOAWSA-N. The full InChI is InChI=1S/C25H33F3N4O2S/c1-24(2,3)21-15-32(14-18-7-5-11-34-18)23(35-21)31-22(33)19-12-16(25(26,27)28)8-9-20(19)30-13-17-6-4-10-29-17/h8-9,12,15,17-18,29-30H,4-7,10-11,13-14H2,1-3H3/b31-23-.
What are the key properties of N-[5-tert-butyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-(pyrrolidin-2-ylmethylamino)-5-(trifluoromethyl)benzamide?
N-[5-tert-butyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-(pyrrolidin-2-ylmethylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 510.63 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]-2-(pyrrolidin-2-ylmethylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 67608153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).