(2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide

C23H23N3O4S — CID 41079726

IUPAC(2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
SMILESCC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C23H23N3O4S/c1-14(2)21(25-20(27)10-15-6-4-3-5-7-15)22(28)26-23-24-17(12-31-23)16-8-9-18-19(11-16)30-13-29-18/h3-9,11-12,14,21H,10,13H2,1-2H3,(H,25,27)(H,24,26,28)/t21-/m1/s1
InChIKeyQVAIWXFDCBGFOS-OAQYLSRUSA-N
MW437.52 g/mol
LogP3.86
Rot. Bonds7

About (2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide

(2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide (PubChem CID 41079726) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is (2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
PubChem CID41079726
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name(2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
SMILESCC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C23H23N3O4S/c1-14(2)21(25-20(27)10-15-6-4-3-5-7-15)22(28)26-23-24-17(12-31-23)16-8-9-18-19(11-16)30-13-29-18/h3-9,11-12,14,21H,10,13H2,1-2H3,(H,25,27)(H,24,26,28)/t21-/m1/s1
InChIKeyQVAIWXFDCBGFOS-OAQYLSRUSA-N
XLogP3.86
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 55943248
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 18198225
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide
CID 39072128
3-methyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]butanamide
CID 74654559
N-[1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55336811
N-[1-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55336741
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)acetamide
CID 16911259
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-phenoxypropanamide
CID 30728939
4-amino-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119268544
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 18586909
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55757969
3-(benzenesulfonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propanamide
CID 18560861

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The IUPAC name of (2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide (CID 41079726) is (2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide.
What is the SMILES notation for (2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The canonical SMILES for (2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide is CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of (2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The InChIKey is QVAIWXFDCBGFOS-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-14(2)21(25-20(27)10-15-6-4-3-5-7-15)22(28)26-23-24-17(12-31-23)16-8-9-18-19(11-16)30-13-29-18/h3-9,11-12,14,21H,10,13H2,1-2H3,(H,25,27)(H,24,26,28)/t21-/m1/s1.
What are the key properties of (2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
(2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide has a molecular weight of 437.52 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide is sourced from PubChem (CID 41079726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).