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

C31H31N3O5S — CID 43821326

IUPACN-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1nc(-c2ccc(OC)cc2)cs1)C(=O)Cc1ccccc1
InChIInChI=1S/C31H31N3O5S/c1-4-31(2,30(36)32-23-12-15-26-27(17-23)39-20-38-26)34(29(35)16-21-8-6-5-7-9-21)18-28-33-25(19-40-28)22-10-13-24(37-3)14-11-22/h5-15,17,19H,4,16,18,20H2,1-3H3,(H,32,36)
InChIKeyJLURAKDZKBAXKP-UHFFFAOYSA-N
MW557.67 g/mol
LogP5.93
Rot. Bonds10

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

N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-2-methylbutanamide (PubChem CID 43821326) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-2-methylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-2-methylbutanamide
PubChem CID43821326
Molecular FormulaC31H31N3O5S
Molecular Weight557.67 g/mol
Exact Mass557.20
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1nc(-c2ccc(OC)cc2)cs1)C(=O)Cc1ccccc1
InChIInChI=1S/C31H31N3O5S/c1-4-31(2,30(36)32-23-12-15-26-27(17-23)39-20-38-26)34(29(35)16-21-8-6-5-7-9-21)18-28-33-25(19-40-28)22-10-13-24(37-3)14-11-22/h5-15,17,19H,4,16,18,20H2,1-3H3,(H,32,36)
InChIKeyJLURAKDZKBAXKP-UHFFFAOYSA-N
XLogP5.93
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-2-methylpropanamide
CID 43820004
N-(1,3-benzodioxol-5-yl)-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide
CID 43821308
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-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide
CID 43820626
N-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide
CID 43820858
1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 43820867
N-(1,3-benzodioxol-5-yl)-2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]acetamide
CID 43820003
N-(1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]propanamide
CID 110333343
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
CID 1061580
(2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 41079726
1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 43821171

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-2-methylbutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-2-methylbutanamide (CID 43821326) is N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-2-methylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-2-methylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-2-methylbutanamide is CCC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1nc(-c2ccc(OC)cc2)cs1)C(=O)Cc1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-2-methylbutanamide?
The InChIKey is JLURAKDZKBAXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-4-31(2,30(36)32-23-12-15-26-27(17-23)39-20-38-26)34(29(35)16-21-8-6-5-7-9-21)18-28-33-25(19-40-28)22-10-13-24(37-3)14-11-22/h5-15,17,19H,4,16,18,20H2,1-3H3,(H,32,36).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-2-methylbutanamide?
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-2-methylbutanamide has a molecular weight of 557.67 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-2-methylbutanamide is sourced from PubChem (CID 43821326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).