N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide

C17H25N3O2S — CID 94375513

IUPACN-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide
SMILESCOC[C@H](C)N(C)CC(=O)NC[C@H](C)c1nc2ccccc2s1
InChIInChI=1S/C17H25N3O2S/c1-12(17-19-14-7-5-6-8-15(14)23-17)9-18-16(21)10-20(3)13(2)11-22-4/h5-8,12-13H,9-11H2,1-4H3,(H,18,21)/t12-,13-/m0/s1
InChIKeyWKSJYYFFIJQELL-STQMWFEESA-N
MW335.47 g/mol
LogP2.48
Rot. Bonds8

About N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide

N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide (PubChem CID 94375513) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide
PubChem CID94375513
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC NameN-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide
SMILESCOC[C@H](C)N(C)CC(=O)NC[C@H](C)c1nc2ccccc2s1
InChIInChI=1S/C17H25N3O2S/c1-12(17-19-14-7-5-6-8-15(14)23-17)9-18-16(21)10-20(3)13(2)11-22-4/h5-8,12-13H,9-11H2,1-4H3,(H,18,21)/t12-,13-/m0/s1
InChIKeyWKSJYYFFIJQELL-STQMWFEESA-N
XLogP2.48
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(4-ethoxyphenyl)propanamide
CID 86858183
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-pentan-3-ylacetamide
CID 9047967
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(2-cyanophenoxy)acetamide
CID 86858145
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 9047433
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-methylsulfonylpropanamide
CID 86858216
N-[2-(1,3-benzothiazol-2-yl)propyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 86858133
N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-2-(4-ethoxypiperidin-1-yl)acetamide
CID 94375623
propyl 4-[[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate
CID 9048163
propyl 4-[[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]acetyl]amino]benzoate
CID 9048161
(Z)-N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-3-phenylprop-2-enamide
CID 97456571
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2-phenylpropyl)acetamide
CID 43012669
N-[(2R)-2-(1,3-benzothiazol-2-yl)propyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 97235757

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide?
The IUPAC name of N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide (CID 94375513) is N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide is COC[C@H](C)N(C)CC(=O)NC[C@H](C)c1nc2ccccc2s1.
What is the InChIKey of N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide?
The InChIKey is WKSJYYFFIJQELL-STQMWFEESA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-12(17-19-14-7-5-6-8-15(14)23-17)9-18-16(21)10-20(3)13(2)11-22-4/h5-8,12-13H,9-11H2,1-4H3,(H,18,21)/t12-,13-/m0/s1.
What are the key properties of N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide?
N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide has a molecular weight of 335.47 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzothiazol-2-yl)propyl]-2-[[(2S)-1-methoxypropan-2-yl]-methylamino]acetamide is sourced from PubChem (CID 94375513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).