N-[5-acetyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(4-butan-2-yl-2-tert-butylphenoxy)propanamide;ethane

C27H41F3N2O3S — CID 143030556

IUPACN-[5-acetyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(4-butan-2-yl-2-tert-butylphenoxy)propanamide;ethane
SMILESCC.CC.CCC(C)c1ccc(OC(C)C(=O)Nc2nc(C(F)(F)F)c(C(C)=O)s2)c(C(C)(C)C)c1
InChIInChI=1S/C23H29F3N2O3S.2C2H6/c1-8-12(2)15-9-10-17(16(11-15)22(5,6)7)31-14(4)20(30)28-21-27-19(23(24,25)26)18(32-21)13(3)29;2*1-2/h9-12,14H,8H2,1-7H3,(H,27,28,30);2*1-2H3
InChIKeyOBEAWKIOEIFZTL-UHFFFAOYSA-N
MW530.70 g/mol
LogP8.63
Rot. Bonds7

About N-[5-acetyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(4-butan-2-yl-2-tert-butylphenoxy)propanamide;ethane

N-[5-acetyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(4-butan-2-yl-2-tert-butylphenoxy)propanamide;ethane (PubChem CID 143030556) has the molecular formula C27H41F3N2O3S and a molecular weight of 530.70 g/mol. Its IUPAC name is N-[5-acetyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(4-butan-2-yl-2-tert-butylphenoxy)propanamide;ethane.

Molecular Properties

Compound NameN-[5-acetyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(4-butan-2-yl-2-tert-butylphenoxy)propanamide;ethane
PubChem CID143030556
Molecular FormulaC27H41F3N2O3S
Molecular Weight530.70 g/mol
Exact Mass530.28
IUPAC NameN-[5-acetyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(4-butan-2-yl-2-tert-butylphenoxy)propanamide;ethane
SMILESCC.CC.CCC(C)c1ccc(OC(C)C(=O)Nc2nc(C(F)(F)F)c(C(C)=O)s2)c(C(C)(C)C)c1
InChIInChI=1S/C23H29F3N2O3S.2C2H6/c1-8-12(2)15-9-10-17(16(11-15)22(5,6)7)31-14(4)20(30)28-21-27-19(23(24,25)26)18(32-21)13(3)29;2*1-2/h9-12,14H,8H2,1-7H3,(H,27,28,30);2*1-2H3
InChIKeyOBEAWKIOEIFZTL-UHFFFAOYSA-N
XLogP8.63
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-butan-2-yl-2-(2-methylbutan-2-yl)phenoxy]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
CID 143030549
ethyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1291639
2-methyl-N-[5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
CID 173499754
(2R)-N-[6-[(2S)-butan-2-yl]-1,3-benzothiazol-2-yl]-2-chloropropanamide
CID 28662068
ethyl 2-(3-methylbutanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84561176
(2S)-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 7747065
2-(2-butan-2-ylphenoxy)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54787234
(2R)-2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3,4-dimethoxyphenyl)propanamide
CID 26561785
ethyl 2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41141927
2-(3-acetylphenoxy)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
CID 86863351
N-(4-acetylphenyl)-2-(2-tert-butylphenoxy)propanamide
CID 53266435
ethyl 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560961

Frequently Asked Questions

What is the IUPAC name of N-[5-acetyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(4-butan-2-yl-2-tert-butylphenoxy)propanamide;ethane?
The IUPAC name of N-[5-acetyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(4-butan-2-yl-2-tert-butylphenoxy)propanamide;ethane (CID 143030556) is N-[5-acetyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(4-butan-2-yl-2-tert-butylphenoxy)propanamide;ethane.
What is the SMILES notation for N-[5-acetyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(4-butan-2-yl-2-tert-butylphenoxy)propanamide;ethane?
The canonical SMILES for N-[5-acetyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(4-butan-2-yl-2-tert-butylphenoxy)propanamide;ethane is CC.CC.CCC(C)c1ccc(OC(C)C(=O)Nc2nc(C(F)(F)F)c(C(C)=O)s2)c(C(C)(C)C)c1.
What is the InChIKey of N-[5-acetyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(4-butan-2-yl-2-tert-butylphenoxy)propanamide;ethane?
The InChIKey is OBEAWKIOEIFZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O3S.2C2H6/c1-8-12(2)15-9-10-17(16(11-15)22(5,6)7)31-14(4)20(30)28-21-27-19(23(24,25)26)18(32-21)13(3)29;2*1-2/h9-12,14H,8H2,1-7H3,(H,27,28,30);2*1-2H3.
What are the key properties of N-[5-acetyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(4-butan-2-yl-2-tert-butylphenoxy)propanamide;ethane?
N-[5-acetyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(4-butan-2-yl-2-tert-butylphenoxy)propanamide;ethane has a molecular weight of 530.70 g/mol, XLogP of 8.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-acetyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-(4-butan-2-yl-2-tert-butylphenoxy)propanamide;ethane is sourced from PubChem (CID 143030556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).