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

C31H30N6O5S — CID 43820626

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide
SMILESCOc1ccc(-c2csc(CN(C(=O)Cn3nnc4ccccc43)C(C(=O)Nc3ccc4c(c3)OCO4)C(C)C)n2)cc1
InChIInChI=1S/C31H30N6O5S/c1-19(2)30(31(39)32-21-10-13-26-27(14-21)42-18-41-26)36(29(38)16-37-25-7-5-4-6-23(25)34-35-37)15-28-33-24(17-43-28)20-8-11-22(40-3)12-9-20/h4-14,17,19,30H,15-16,18H2,1-3H3,(H,32,39)
InChIKeyXYOKPXNVPFUMQL-UHFFFAOYSA-N
MW598.69 g/mol
LogP4.98
Rot. Bonds10

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

N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide (PubChem CID 43820626) has the molecular formula C31H30N6O5S and a molecular weight of 598.69 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide
PubChem CID43820626
Molecular FormulaC31H30N6O5S
Molecular Weight598.69 g/mol
Exact Mass598.20
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide
SMILESCOc1ccc(-c2csc(CN(C(=O)Cn3nnc4ccccc43)C(C(=O)Nc3ccc4c(c3)OCO4)C(C)C)n2)cc1
InChIInChI=1S/C31H30N6O5S/c1-19(2)30(31(39)32-21-10-13-26-27(14-21)42-18-41-26)36(29(38)16-37-25-7-5-4-6-23(25)34-35-37)15-28-33-24(17-43-28)20-8-11-22(40-3)12-9-20/h4-14,17,19,30H,15-16,18H2,1-3H3,(H,32,39)
InChIKeyXYOKPXNVPFUMQL-UHFFFAOYSA-N
XLogP4.98
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.69
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]butanamide
CID 43820617
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
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide
CID 5221079
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]butanamide
CID 43821323
2-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(4-methoxyphenyl)acetamide
CID 4109834
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 99649947
N-(1,3-benzodioxol-5-yl)-1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]cyclohexane-1-carboxamide
CID 43820622
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 4110406
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide
CID 99649740
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide
CID 43820557

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide?
The IUPAC name of 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) is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide is COc1ccc(-c2csc(CN(C(=O)Cn3nnc4ccccc43)C(C(=O)Nc3ccc4c(c3)OCO4)C(C)C)n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide?
The InChIKey is XYOKPXNVPFUMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O5S/c1-19(2)30(31(39)32-21-10-13-26-27(14-21)42-18-41-26)36(29(38)16-37-25-7-5-4-6-23(25)34-35-37)15-28-33-24(17-43-28)20-8-11-22(40-3)12-9-20/h4-14,17,19,30H,15-16,18H2,1-3H3,(H,32,39).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide has a molecular weight of 598.69 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide is sourced from PubChem (CID 43820626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).