N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide

C22H29ClN2O3S — CID 68623943

IUPACN-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Cl)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1
InChIInChI=1S/C22H29ClN2O3S/c1-14(2)28-18-9-8-15(23)11-17(18)20(26)24-21-25(12-16-7-6-10-27-16)13-19(29-21)22(3,4)5/h8-9,11,13-14,16H,6-7,10,12H2,1-5H3/b24-21+/t16-/m1/s1
InChIKeyNVLOPTYRJZNERX-VWGHSQMFSA-N
MW437.01 g/mol
LogP5.21
Rot. Bonds5

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

N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide (PubChem CID 68623943) has the molecular formula C22H29ClN2O3S and a molecular weight of 437.01 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide
PubChem CID68623943
Molecular FormulaC22H29ClN2O3S
Molecular Weight437.01 g/mol
Exact Mass436.16
IUPAC NameN-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(Cl)cc1C(=O)/N=c1/sc(C(C)(C)C)cn1C[C@H]1CCCO1
InChIInChI=1S/C22H29ClN2O3S/c1-14(2)28-18-9-8-15(23)11-17(18)20(26)24-21-25(12-16-7-6-10-27-16)13-19(29-21)22(3,4)5/h8-9,11,13-14,16H,6-7,10,12H2,1-5H3/b24-21+/t16-/m1/s1
InChIKeyNVLOPTYRJZNERX-VWGHSQMFSA-N
XLogP5.21
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.01
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-5-cyano-2-methoxybenzamide
CID 68623194
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-[2-(oxolan-2-yl)ethoxy]-5-(trifluoromethyl)benzamide
CID 71205507
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-[(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
N-[5-tert-butyl-3-(2,2-dimethylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 66851667
N-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 141249249
[(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

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-chloro-2-propan-2-yloxybenzamide?
The IUPAC name of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide (CID 68623943) is N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(Cl)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-chloro-2-propan-2-yloxybenzamide?
The InChIKey is NVLOPTYRJZNERX-VWGHSQMFSA-N. The full InChI is InChI=1S/C22H29ClN2O3S/c1-14(2)28-18-9-8-15(23)11-17(18)20(26)24-21-25(12-16-7-6-10-27-16)13-19(29-21)22(3,4)5/h8-9,11,13-14,16H,6-7,10,12H2,1-5H3/b24-21+/t16-/m1/s1.
What are the key properties of N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide?
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide has a molecular weight of 437.01 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-chloro-2-propan-2-yloxybenzamide is sourced from PubChem (CID 68623943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).