propyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate

C22H25N3O3S — CID 9048163

IUPACpropyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CN(C)[C@H](C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H25N3O3S/c1-4-13-28-22(27)16-9-11-17(12-10-16)23-20(26)14-25(3)15(2)21-24-18-7-5-6-8-19(18)29-21/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)/t15-/m1/s1
InChIKeyHVSWBFHAAFJENX-OAHLLOKOSA-N
MW411.53 g/mol
LogP4.49
Rot. Bonds8

About propyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate

propyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate (PubChem CID 9048163) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is propyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate
PubChem CID9048163
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Namepropyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CN(C)[C@H](C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H25N3O3S/c1-4-13-28-22(27)16-9-11-17(12-10-16)23-20(26)14-25(3)15(2)21-24-18-7-5-6-8-19(18)29-21/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)/t15-/m1/s1
InChIKeyHVSWBFHAAFJENX-OAHLLOKOSA-N
XLogP4.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate 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

propyl 4-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate
CID 9048161
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-ethylphenyl)acetamide
CID 9047360
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 9047383
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-ethylphenyl)acetamide
CID 9047840
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 9047691
N-(3-acetamidophenyl)-2-[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]acetamide
CID 17432999
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9047521
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methylphenyl)acetamide
CID 9047412
3-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-N,N-diethylbenzamide
CID 8805097
methyl 3-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]-4-methylbenzoate
CID 9048110
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide
CID 9047334
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-bromophenyl)acetamide
CID 9047455

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate (CID 9048163) is propyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)CN(C)[C@H](C)c2nc3ccccc3s2)cc1.
What is the InChIKey of propyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate?
The InChIKey is HVSWBFHAAFJENX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-13-28-22(27)16-9-11-17(12-10-16)23-20(26)14-25(3)15(2)21-24-18-7-5-6-8-19(18)29-21/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)/t15-/m1/s1.
What are the key properties of propyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate?
propyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate has a molecular weight of 411.53 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 9048163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).