(2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride

C12H21Cl2N3OS — CID 119884776

IUPAC(2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride
SMILESC[C@@H](N)C(=O)N(C)Cc1nc2c(s1)CCCC2.Cl.Cl
InChIInChI=1S/C12H19N3OS.2ClH/c1-8(13)12(16)15(2)7-11-14-9-5-3-4-6-10(9)17-11;;/h8H,3-7,13H2,1-2H3;2*1H/t8-;;/m1../s1
InChIKeyRPQNLYRARSLOII-YCBDHFTFSA-N
MW326.29 g/mol
LogP2.17
Rot. Bonds3

About (2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride

(2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride (PubChem CID 119884776) has the molecular formula C12H21Cl2N3OS and a molecular weight of 326.29 g/mol. Its IUPAC name is (2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride
PubChem CID119884776
Molecular FormulaC12H21Cl2N3OS
Molecular Weight326.29 g/mol
Exact Mass325.08
IUPAC Name(2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride
SMILESC[C@@H](N)C(=O)N(C)Cc1nc2c(s1)CCCC2.Cl.Cl
InChIInChI=1S/C12H19N3OS.2ClH/c1-8(13)12(16)15(2)7-11-14-9-5-3-4-6-10(9)17-11;;/h8H,3-7,13H2,1-2H3;2*1H/t8-;;/m1../s1
InChIKeyRPQNLYRARSLOII-YCBDHFTFSA-N
XLogP2.17
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-Ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-YL)-N-methylacetamide
CID 71916583
N-Methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-YL)acetamide
CID 71931835
2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 71981581
1-(4,5,6,7-Tetrahydro-1,3-benzothiazol-2-yl)ethan-1-amine dihydrochloride
CID 50988302
N-Methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-enamide
CID 132327039
(2S)-2-(carbamoylamino)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]propanamide
CID 95326437
3-[[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]-2,2-dimethylpropanamide
CID 99853764
3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
CID 118772381
2-ethylsulfinyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
CID 119036673
N-[(2S)-1-oxo-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-2-yl]methanesulfonamide
CID 164630267
N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethylamino)propanamide
CID 56789817
4,4,4-Trifluoro-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-YL)butanamide
CID 91776840

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride?
The IUPAC name of (2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride (CID 119884776) is (2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride?
The canonical SMILES for (2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride is C[C@@H](N)C(=O)N(C)Cc1nc2c(s1)CCCC2.Cl.Cl.
What is the InChIKey of (2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride?
The InChIKey is RPQNLYRARSLOII-YCBDHFTFSA-N. The full InChI is InChI=1S/C12H19N3OS.2ClH/c1-8(13)12(16)15(2)7-11-14-9-5-3-4-6-10(9)17-11;;/h8H,3-7,13H2,1-2H3;2*1H/t8-;;/m1../s1.
What are the key properties of (2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride?
(2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride has a molecular weight of 326.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide;dihydrochloride is sourced from PubChem (CID 119884776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).