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

C29H27N3O4S — CID 43821308

IUPACN-(1,3-benzodioxol-5-yl)-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide
SMILESCCC(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1nc(-c2ccccc2)cs1)C(=O)Cc1ccccc1
InChIInChI=1S/C29H27N3O4S/c1-2-24(29(34)30-22-13-14-25-26(16-22)36-19-35-25)32(28(33)15-20-9-5-3-6-10-20)17-27-31-23(18-37-27)21-11-7-4-8-12-21/h3-14,16,18,24H,2,15,17,19H2,1H3,(H,30,34)
InChIKeyCLEJYFJJQJXXOJ-UHFFFAOYSA-N
MW513.62 g/mol
LogP5.53
Rot. Bonds9

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

N-(1,3-benzodioxol-5-yl)-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide (PubChem CID 43821308) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide
PubChem CID43821308
Molecular FormulaC29H27N3O4S
Molecular Weight513.62 g/mol
Exact Mass513.17
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide
SMILESCCC(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1nc(-c2ccccc2)cs1)C(=O)Cc1ccccc1
InChIInChI=1S/C29H27N3O4S/c1-2-24(29(34)30-22-13-14-25-26(16-22)36-19-35-25)32(28(33)15-20-9-5-3-6-10-20)17-27-31-23(18-37-27)21-11-7-4-8-12-21/h3-14,16,18,24H,2,15,17,19H2,1H3,(H,30,34)
InChIKeyCLEJYFJJQJXXOJ-UHFFFAOYSA-N
XLogP5.53
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]butanamide
CID 43821323
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]butanamide
CID 43820617
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-2-methylbutanamide
CID 43821326
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]propanamide
CID 1497894
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-3-methylbutanamide
CID 4250778
N-[4-(dimethylamino)phenyl]-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]propanamide
CID 43821002
N-(1,3-benzodioxol-5-yl)-3-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 110426325
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide
CID 3548043
N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide
CID 43821674
N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]butanamide
CID 43819905
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide
CID 43820626
N-(1,3-benzodioxol-5-yl)-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanamide
CID 51248672

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide (CID 43821308) is N-(1,3-benzodioxol-5-yl)-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide is CCC(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1nc(-c2ccccc2)cs1)C(=O)Cc1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide?
The InChIKey is CLEJYFJJQJXXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4S/c1-2-24(29(34)30-22-13-14-25-26(16-22)36-19-35-25)32(28(33)15-20-9-5-3-6-10-20)17-27-31-23(18-37-27)21-11-7-4-8-12-21/h3-14,16,18,24H,2,15,17,19H2,1H3,(H,30,34).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide?
N-(1,3-benzodioxol-5-yl)-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide has a molecular weight of 513.62 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide is sourced from PubChem (CID 43821308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).