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

C30H29N3O5S — CID 43821323

IUPACN-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]butanamide
SMILESCCC(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1nc(-c2ccc(OC)cc2)cs1)C(=O)Cc1ccccc1
InChIInChI=1S/C30H29N3O5S/c1-3-25(30(35)31-22-11-14-26-27(16-22)38-19-37-26)33(29(34)15-20-7-5-4-6-8-20)17-28-32-24(18-39-28)21-9-12-23(36-2)13-10-21/h4-14,16,18,25H,3,15,17,19H2,1-2H3,(H,31,35)
InChIKeyLOXHTJCJJAYPIP-UHFFFAOYSA-N
MW543.65 g/mol
LogP5.54
Rot. Bonds10

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

N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]butanamide (PubChem CID 43821323) has the molecular formula C30H29N3O5S and a molecular weight of 543.65 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]butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]butanamide
PubChem CID43821323
Molecular FormulaC30H29N3O5S
Molecular Weight543.65 g/mol
Exact Mass543.18
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]butanamide
SMILESCCC(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1nc(-c2ccc(OC)cc2)cs1)C(=O)Cc1ccccc1
InChIInChI=1S/C30H29N3O5S/c1-3-25(30(35)31-22-11-14-26-27(16-22)38-19-37-26)33(29(34)15-20-7-5-4-6-8-20)17-28-32-24(18-39-28)21-9-12-23(36-2)13-10-21/h4-14,16,18,25H,3,15,17,19H2,1-2H3,(H,31,35)
InChIKeyLOXHTJCJJAYPIP-UHFFFAOYSA-N
XLogP5.54
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]butanamide 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-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide
CID 43821308
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]-2-methylbutanamide
CID 43821326
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-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide
CID 43820626
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)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-2-methylpropanamide
CID 43820004
(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-(4-methoxyphenyl)-1-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]cyclopentane-1-carboxamide
CID 43820858
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132664057

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]butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]butanamide (CID 43821323) is N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]butanamide.
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]butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]butanamide is CCC(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]butanamide?
The InChIKey is LOXHTJCJJAYPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5S/c1-3-25(30(35)31-22-11-14-26-27(16-22)38-19-37-26)33(29(34)15-20-7-5-4-6-8-20)17-28-32-24(18-39-28)21-9-12-23(36-2)13-10-21/h4-14,16,18,25H,3,15,17,19H2,1-2H3,(H,31,35).
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]butanamide?
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]butanamide has a molecular weight of 543.65 g/mol, XLogP of 5.54, 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]butanamide is sourced from PubChem (CID 43821323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).