2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride

C16H21Cl2N3O3S — CID 120826548

IUPAC2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride
SMILESCNC(C)CNC(=O)Cc1csc(-c2ccc3c(c2)OCO3)n1.Cl.Cl
InChIInChI=1S/C16H19N3O3S.2ClH/c1-10(17-2)7-18-15(20)6-12-8-23-16(19-12)11-3-4-13-14(5-11)22-9-21-13;;/h3-5,8,10,17H,6-7,9H2,1-2H3,(H,18,20);2*1H
InChIKeyKSQRXQKLMDFOPL-UHFFFAOYSA-N
MW406.34 g/mol
LogP2.65
Rot. Bonds6

About 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride

2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride (PubChem CID 120826548) has the molecular formula C16H21Cl2N3O3S and a molecular weight of 406.34 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride
PubChem CID120826548
Molecular FormulaC16H21Cl2N3O3S
Molecular Weight406.34 g/mol
Exact Mass405.07
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride
SMILESCNC(C)CNC(=O)Cc1csc(-c2ccc3c(c2)OCO3)n1.Cl.Cl
InChIInChI=1S/C16H19N3O3S.2ClH/c1-10(17-2)7-18-15(20)6-12-8-23-16(19-12)11-3-4-13-14(5-11)22-9-21-13;;/h3-5,8,10,17H,6-7,9H2,1-2H3,(H,18,20);2*1H
InChIKeyKSQRXQKLMDFOPL-UHFFFAOYSA-N
XLogP2.65
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(furan-3-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride
CID 120829889
N-[2-(methylamino)propyl]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 120831654
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119608519
N-[2-(methylamino)propyl]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 120831655
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 75375495
N-[2-(methylamino)propyl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetamide
CID 120831629
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 96548679
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
N-(1,3-benzodioxol-5-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 8776935
3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid
CID 119207121
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-(2-piperazin-1-ylethyl)acetamide
CID 119448635

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride (CID 120826548) is 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride is CNC(C)CNC(=O)Cc1csc(-c2ccc3c(c2)OCO3)n1.Cl.Cl.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride?
The InChIKey is KSQRXQKLMDFOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S.2ClH/c1-10(17-2)7-18-15(20)6-12-8-23-16(19-12)11-3-4-13-14(5-11)22-9-21-13;;/h3-5,8,10,17H,6-7,9H2,1-2H3,(H,18,20);2*1H.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride?
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride has a molecular weight of 406.34 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride is sourced from PubChem (CID 120826548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).