3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide

C21H32N4OS — CID 52514044

IUPAC3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide
SMILESCCN1CCC[C@@H]1CN(CCN(C)C)C(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C21H32N4OS/c1-4-24-13-7-8-17(24)16-25(15-14-23(2)3)21(26)12-11-20-22-18-9-5-6-10-19(18)27-20/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3/t17-/m1/s1
InChIKeyZVZDMWIYLJOOKM-QGZVFWFLSA-N
MW388.58 g/mol
LogP3.10
Rot. Bonds9

About 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide (PubChem CID 52514044) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide
PubChem CID52514044
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide
SMILESCCN1CCC[C@@H]1CN(CCN(C)C)C(=O)CCc1nc2ccccc2s1
InChIInChI=1S/C21H32N4OS/c1-4-24-13-7-8-17(24)16-25(15-14-23(2)3)21(26)12-11-20-22-18-9-5-6-10-19(18)27-20/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3/t17-/m1/s1
InChIKeyZVZDMWIYLJOOKM-QGZVFWFLSA-N
XLogP3.10
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylpropanamide
CID 78774445
1-[2-(dimethylamino)ethyl]-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-phenylurea
CID 94802947
3-(1,3-benzothiazol-2-yl)-N-methyl-N-(2-methylcyclohexyl)propanamide
CID 134004172
3-(1,3-benzothiazol-2-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 32567705
4-(1,3-benzothiazol-2-yl)-N-butyl-N-ethylbutanamide
CID 78783707
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(2-ethylpiperidin-1-yl)acetamide
CID 78815665
3-[4-(1,3-benzothiazol-2-yl)butanoyl-ethylamino]propanoic acid
CID 119190925
3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide
CID 94810927
1-[1-(1,3-benzothiazol-2-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758778
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 53211320
N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methylpyridine-3-carboxamide
CID 51105924

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide (CID 52514044) is 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide is CCN1CCC[C@@H]1CN(CCN(C)C)C(=O)CCc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide?
The InChIKey is ZVZDMWIYLJOOKM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-4-24-13-7-8-17(24)16-25(15-14-23(2)3)21(26)12-11-20-22-18-9-5-6-10-19(18)27-20/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3/t17-/m1/s1.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide has a molecular weight of 388.58 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]propanamide is sourced from PubChem (CID 52514044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).