N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide

C22H25N3O3S — CID 56523125

IUPACN-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide
SMILESCCOc1ccc2nc(NC(=O)C(NC(=O)CC(C)C)c3ccccc3)sc2c1
InChIInChI=1S/C22H25N3O3S/c1-4-28-16-10-11-17-18(13-16)29-22(23-17)25-21(27)20(15-8-6-5-7-9-15)24-19(26)12-14(2)3/h5-11,13-14,20H,4,12H2,1-3H3,(H,24,26)(H,23,25,27)
InChIKeyBQXLMXIVKYZMLQ-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.54
Rot. Bonds8

About N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide

N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide (PubChem CID 56523125) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide
PubChem CID56523125
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide
SMILESCCOc1ccc2nc(NC(=O)C(NC(=O)CC(C)C)c3ccccc3)sc2c1
InChIInChI=1S/C22H25N3O3S/c1-4-28-16-10-11-17-18(13-16)29-22(23-17)25-21(27)20(15-8-6-5-7-9-15)24-19(26)12-14(2)3/h5-11,13-14,20H,4,12H2,1-3H3,(H,24,26)(H,23,25,27)
InChIKeyBQXLMXIVKYZMLQ-UHFFFAOYSA-N
XLogP4.54
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-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

3-methyl-N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]butanamide
CID 56579379
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 7926146
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 5197177
(2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 8882955
(2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide
CID 8883314
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 60835509
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylcyclopropane-1-carboxamide
CID 2528625
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamidopropanoate
CID 4001566
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 17244734

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide?
The IUPAC name of N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide (CID 56523125) is N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide?
The canonical SMILES for N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide is CCOc1ccc2nc(NC(=O)C(NC(=O)CC(C)C)c3ccccc3)sc2c1.
What is the InChIKey of N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide?
The InChIKey is BQXLMXIVKYZMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-28-16-10-11-17-18(13-16)29-22(23-17)25-21(27)20(15-8-6-5-7-9-15)24-19(26)12-14(2)3/h5-11,13-14,20H,4,12H2,1-3H3,(H,24,26)(H,23,25,27).
What are the key properties of N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide?
N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide has a molecular weight of 411.53 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]-3-methylbutanamide is sourced from PubChem (CID 56523125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).