N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-4-(methylamino)butanamide;dihydrochloride

C12H23Cl2N3O2S — CID 119900108

IUPACN-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-4-(methylamino)butanamide;dihydrochloride
SMILESCNCCCC(=O)NCc1csc(C(C)OC)n1.Cl.Cl
InChIInChI=1S/C12H21N3O2S.2ClH/c1-9(17-3)12-15-10(8-18-12)7-14-11(16)5-4-6-13-2;;/h8-9,13H,4-7H2,1-3H3,(H,14,16);2*1H
InChIKeyFTDBDOMZOWOBPG-UHFFFAOYSA-N
MW344.31 g/mol
LogP2.31
Rot. Bonds8

About N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-4-(methylamino)butanamide;dihydrochloride

N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-4-(methylamino)butanamide;dihydrochloride (PubChem CID 119900108) has the molecular formula C12H23Cl2N3O2S and a molecular weight of 344.31 g/mol. Its IUPAC name is N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-4-(methylamino)butanamide;dihydrochloride.

Molecular Properties

Compound NameN-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-4-(methylamino)butanamide;dihydrochloride
PubChem CID119900108
Molecular FormulaC12H23Cl2N3O2S
Molecular Weight344.31 g/mol
Exact Mass343.09
IUPAC NameN-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-4-(methylamino)butanamide;dihydrochloride
SMILESCNCCCC(=O)NCc1csc(C(C)OC)n1.Cl.Cl
InChIInChI=1S/C12H21N3O2S.2ClH/c1-9(17-3)12-15-10(8-18-12)7-14-11(16)5-4-6-13-2;;/h8-9,13H,4-7H2,1-3H3,(H,14,16);2*1H
InChIKeyFTDBDOMZOWOBPG-UHFFFAOYSA-N
XLogP2.31
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-4-(methylamino)butanamide;dihydrochloride?
The IUPAC name of N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-4-(methylamino)butanamide;dihydrochloride (CID 119900108) is N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-4-(methylamino)butanamide;dihydrochloride.
What is the SMILES notation for N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-4-(methylamino)butanamide;dihydrochloride?
The canonical SMILES for N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-4-(methylamino)butanamide;dihydrochloride is CNCCCC(=O)NCc1csc(C(C)OC)n1.Cl.Cl.
What is the InChIKey of N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-4-(methylamino)butanamide;dihydrochloride?
The InChIKey is FTDBDOMZOWOBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S.2ClH/c1-9(17-3)12-15-10(8-18-12)7-14-11(16)5-4-6-13-2;;/h8-9,13H,4-7H2,1-3H3,(H,14,16);2*1H.
What are the key properties of N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-4-(methylamino)butanamide;dihydrochloride?
N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-4-(methylamino)butanamide;dihydrochloride has a molecular weight of 344.31 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-4-(methylamino)butanamide;dihydrochloride is sourced from PubChem (CID 119900108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).