N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzamide

C25H28N4O5S — CID 41048262

IUPACN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzamide
SMILESCCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCO4)c2)S1
InChIInChI=1S/C25H28N4O5S/c1-4-29(5-2)25-28-24(32)21(35-25)13-22(30)27-18-8-6-7-17(11-18)23(31)26-15(3)16-9-10-19-20(12-16)34-14-33-19/h6-12,15,21H,4-5,13-14H2,1-3H3,(H,26,31)(H,27,30)/t15-,21+/m0/s1
InChIKeyLSGHHTSYJXOWHC-YCRPNKLZSA-N
MW496.59 g/mol
LogP3.57
Rot. Bonds8

About N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzamide

N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzamide (PubChem CID 41048262) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzamide
PubChem CID41048262
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzamide
SMILESCCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCO4)c2)S1
InChIInChI=1S/C25H28N4O5S/c1-4-29(5-2)25-28-24(32)21(35-25)13-22(30)27-18-8-6-7-17(11-18)23(31)26-15(3)16-9-10-19-20(12-16)34-14-33-19/h6-12,15,21H,4-5,13-14H2,1-3H3,(H,26,31)(H,27,30)/t15-,21+/m0/s1
InChIKeyLSGHHTSYJXOWHC-YCRPNKLZSA-N
XLogP3.57
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzamide 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

3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 4792172
3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-(5-methyl-2-pyridinyl)benzamide
CID 45354424
3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide
CID 36780117
3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 24681303
3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 27848492
[2-(cyclopentylamino)-2-oxoethyl] 3-[[2-[2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate
CID 42981105
2-(2-amino-4-oxo-1,3-thiazol-5-yl)-N-(1,3-benzodioxol-5-yl)acetamide
CID 2897686
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide
CID 46329818
3-[[2-[(5S)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 26001279
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 46329910
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821154
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide
CID 18143433

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzamide?
The IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzamide (CID 41048262) is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzamide is CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCO4)c2)S1.
What is the InChIKey of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzamide?
The InChIKey is LSGHHTSYJXOWHC-YCRPNKLZSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-4-29(5-2)25-28-24(32)21(35-25)13-22(30)27-18-8-6-7-17(11-18)23(31)26-15(3)16-9-10-19-20(12-16)34-14-33-19/h6-12,15,21H,4-5,13-14H2,1-3H3,(H,26,31)(H,27,30)/t15-,21+/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzamide?
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzamide has a molecular weight of 496.59 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-[(5R)-2-(diethylamino)-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzamide is sourced from PubChem (CID 41048262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).