3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid

C23H28N2O3S — CID 54069812

IUPAC3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)C(=O)Nc1cccc(C=Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C23H28N2O3S/c1-3-23(4-2,14-21(26)27)22(28)24-18-10-5-7-16(13-18)11-12-20-25-19(15-29-20)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyMFPSUURVXHUKSN-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.80
Rot. Bonds9

About 3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid

3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid (PubChem CID 54069812) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid.

Molecular Properties

Compound Name3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid
PubChem CID54069812
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)C(=O)Nc1cccc(C=Cc2nc(C3CCC3)cs2)c1
InChIInChI=1S/C23H28N2O3S/c1-3-23(4-2,14-21(26)27)22(28)24-18-10-5-7-16(13-18)11-12-20-25-19(15-29-20)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyMFPSUURVXHUKSN-UHFFFAOYSA-N
XLogP5.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid with MolForge

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Related Compounds

4-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-ethyl-2-methyl-4-oxobutanoic acid
CID 54092237
methyl 4-[2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate
CID 54043596
2-[3-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-3-oxopropyl]benzoic acid
CID 54540855
methyl 3-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]benzoate
CID 67807566
methyl 4-[2-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino]-2-oxoethyl]-3-methoxybenzoate
CID 67808922
4-cyclobutyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole;hydrochloride
CID 67723463
4-cyclohexyl-2-[2-(3-nitrophenyl)ethenyl]-1,3-thiazole
CID 54482005
(E)-3-(4-cyclopentyl-1,3-thiazol-2-yl)prop-2-enoic acid
CID 116868057
4-(4-cyclobutyl-1,3-thiazol-2-yl)-3,3-dimethylbutanoic acid
CID 116968718
2-[[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]methyl]-2-ethylbutanoic acid
CID 139681269
4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenoxy]-N'-hydrazinylbutanimidamide
CID 142060763
4-(3-acetamidoanilino)-3-cyclohexyl-3-methyl-4-oxobutanoic acid
CID 119107564

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid?
The IUPAC name of 3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid (CID 54069812) is 3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid.
What is the SMILES notation for 3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid?
The canonical SMILES for 3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid is CCC(CC)(CC(=O)O)C(=O)Nc1cccc(C=Cc2nc(C3CCC3)cs2)c1.
What is the InChIKey of 3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid?
The InChIKey is MFPSUURVXHUKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-3-23(4-2,14-21(26)27)22(28)24-18-10-5-7-16(13-18)11-12-20-25-19(15-29-20)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of 3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid?
3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid has a molecular weight of 412.56 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl]carbamoyl]-3-ethylpentanoic acid is sourced from PubChem (CID 54069812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).