N-[3-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]acetamide;oxalic acid

C20H19N3O5S — CID 2958173

IUPACN-[3-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]acetamide;oxalic acid
SMILESCC(=O)Nc1cccc(-c2csc(NCc3ccccc3)n2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H17N3OS.C2H2O4/c1-13(22)20-16-9-5-8-15(10-16)17-12-23-18(21-17)19-11-14-6-3-2-4-7-14;3-1(4)2(5)6/h2-10,12H,11H2,1H3,(H,19,21)(H,20,22);(H,3,4)(H,5,6)
InChIKeyVTMJOAOSDMKRKU-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.54
Rot. Bonds5

About N-[3-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]acetamide;oxalic acid

N-[3-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]acetamide;oxalic acid (PubChem CID 2958173) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-[3-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]acetamide;oxalic acid.

Molecular Properties

Compound NameN-[3-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]acetamide;oxalic acid
PubChem CID2958173
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC NameN-[3-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]acetamide;oxalic acid
SMILESCC(=O)Nc1cccc(-c2csc(NCc3ccccc3)n2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H17N3OS.C2H2O4/c1-13(22)20-16-9-5-8-15(10-16)17-12-23-18(21-17)19-11-14-6-3-2-4-7-14;3-1(4)2(5)6/h2-10,12H,11H2,1H3,(H,19,21)(H,20,22);(H,3,4)(H,5,6)
InChIKeyVTMJOAOSDMKRKU-UHFFFAOYSA-N
XLogP3.54
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]acetamide;oxalic acid?
The IUPAC name of N-[3-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]acetamide;oxalic acid (CID 2958173) is N-[3-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]acetamide;oxalic acid.
What is the SMILES notation for N-[3-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]acetamide;oxalic acid?
The canonical SMILES for N-[3-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]acetamide;oxalic acid is CC(=O)Nc1cccc(-c2csc(NCc3ccccc3)n2)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[3-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]acetamide;oxalic acid?
The InChIKey is VTMJOAOSDMKRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS.C2H2O4/c1-13(22)20-16-9-5-8-15(10-16)17-12-23-18(21-17)19-11-14-6-3-2-4-7-14;3-1(4)2(5)6/h2-10,12H,11H2,1H3,(H,19,21)(H,20,22);(H,3,4)(H,5,6).
What are the key properties of N-[3-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]acetamide;oxalic acid?
N-[3-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]acetamide;oxalic acid has a molecular weight of 413.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]acetamide;oxalic acid is sourced from PubChem (CID 2958173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).