2-(diethylamino)ethyl 4-[(4-methylthiadiazole-5-carbonyl)amino]benzoate

C17H22N4O3S — CID 21008218

IUPAC2-(diethylamino)ethyl 4-[(4-methylthiadiazole-5-carbonyl)amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)c2snnc2C)cc1
InChIInChI=1S/C17H22N4O3S/c1-4-21(5-2)10-11-24-17(23)13-6-8-14(9-7-13)18-16(22)15-12(3)19-20-25-15/h6-9H,4-5,10-11H2,1-3H3,(H,18,22)
InChIKeyOBTGSDJBPSWRLH-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.60
Rot. Bonds8

About 2-(diethylamino)ethyl 4-[(4-methylthiadiazole-5-carbonyl)amino]benzoate

2-(diethylamino)ethyl 4-[(4-methylthiadiazole-5-carbonyl)amino]benzoate (PubChem CID 21008218) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[(4-methylthiadiazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[(4-methylthiadiazole-5-carbonyl)amino]benzoate
PubChem CID21008218
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name2-(diethylamino)ethyl 4-[(4-methylthiadiazole-5-carbonyl)amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)c2snnc2C)cc1
InChIInChI=1S/C17H22N4O3S/c1-4-21(5-2)10-11-24-17(23)13-6-8-14(9-7-13)18-16(22)15-12(3)19-20-25-15/h6-9H,4-5,10-11H2,1-3H3,(H,18,22)
InChIKeyOBTGSDJBPSWRLH-UHFFFAOYSA-N
XLogP2.60
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
2-(diethylamino)ethyl 4-(thiophene-2-carbonylamino)benzoate
CID 4164579
ethyl 3,5-dimethyl-1-[4-[(4-methylthiadiazole-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate
CID 2740655
N-[4-(diethylsulfamoyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 9074136
2-(dipropylamino)ethyl 4-methylthiadiazole-5-carboxylate
CID 20701446
2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
2-(diethylamino)ethyl 4-[[4-(3,3-dimethylbut-1-ynyl)benzoyl]amino]benzoate
CID 11718721
6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid
CID 178072250
2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504125
2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 2087793
2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate
CID 24835252
2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride
CID 2929493

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[(4-methylthiadiazole-5-carbonyl)amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[(4-methylthiadiazole-5-carbonyl)amino]benzoate (CID 21008218) is 2-(diethylamino)ethyl 4-[(4-methylthiadiazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[(4-methylthiadiazole-5-carbonyl)amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[(4-methylthiadiazole-5-carbonyl)amino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)c2snnc2C)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[(4-methylthiadiazole-5-carbonyl)amino]benzoate?
The InChIKey is OBTGSDJBPSWRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-4-21(5-2)10-11-24-17(23)13-6-8-14(9-7-13)18-16(22)15-12(3)19-20-25-15/h6-9H,4-5,10-11H2,1-3H3,(H,18,22).
What are the key properties of 2-(diethylamino)ethyl 4-[(4-methylthiadiazole-5-carbonyl)amino]benzoate?
2-(diethylamino)ethyl 4-[(4-methylthiadiazole-5-carbonyl)amino]benzoate has a molecular weight of 362.46 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[(4-methylthiadiazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 21008218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).