2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride

C13H18Cl3N3OS2 — CID 119509432

IUPAC2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride
SMILESCCNCCNC(=O)Cc1csc(-c2ccc(Cl)s2)n1.Cl.Cl
InChIInChI=1S/C13H16ClN3OS2.2ClH/c1-2-15-5-6-16-12(18)7-9-8-19-13(17-9)10-3-4-11(14)20-10;;/h3-4,8,15H,2,5-7H2,1H3,(H,16,18);2*1H
InChIKeyXYJQHPAAJUIBLB-UHFFFAOYSA-N
MW402.80 g/mol
LogP3.64
Rot. Bonds7

About 2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride

2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride (PubChem CID 119509432) has the molecular formula C13H18Cl3N3OS2 and a molecular weight of 402.80 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride
PubChem CID119509432
Molecular FormulaC13H18Cl3N3OS2
Molecular Weight402.80 g/mol
Exact Mass401.00
IUPAC Name2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride
SMILESCCNCCNC(=O)Cc1csc(-c2ccc(Cl)s2)n1.Cl.Cl
InChIInChI=1S/C13H16ClN3OS2.2ClH/c1-2-15-5-6-16-12(18)7-9-8-19-13(17-9)10-3-4-11(14)20-10;;/h3-4,8,15H,2,5-7H2,1H3,(H,16,18);2*1H
InChIKeyXYJQHPAAJUIBLB-UHFFFAOYSA-N
XLogP3.64
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 53.64
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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Related Compounds

2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide
CID 119509433
N-(3-aminobutyl)-2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119499585
N-(2-amino-2-ethylbutyl)-2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119643841
N-[2-(ethylamino)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 119508736
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide
CID 86841367
2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 119187381
2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid
CID 119198929
N-[2-(ethylamino)ethyl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide;dihydrochloride
CID 119506122
2-[[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]methyl]-4-methylpentanoic acid
CID 119252744
N-[2-(ethylamino)ethyl]-2-[2-(furan-3-yl)-1,3-thiazol-4-yl]acetamide
CID 119506982
N-[2-(ethylamino)ethyl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 119509228
4-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 119203701

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride (CID 119509432) is 2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride is CCNCCNC(=O)Cc1csc(-c2ccc(Cl)s2)n1.Cl.Cl.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride?
The InChIKey is XYJQHPAAJUIBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS2.2ClH/c1-2-15-5-6-16-12(18)7-9-8-19-13(17-9)10-3-4-11(14)20-10;;/h3-4,8,15H,2,5-7H2,1H3,(H,16,18);2*1H.
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride?
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride has a molecular weight of 402.80 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride is sourced from PubChem (CID 119509432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).