N'-(4-carbamoylphenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide

C22H20N6O3S — CID 16896644

IUPACN'-(4-carbamoylphenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
SMILESCc1ccccc1-c1nc2scc(CCNC(=O)C(=O)Nc3ccc(C(N)=O)cc3)n2n1
InChIInChI=1S/C22H20N6O3S/c1-13-4-2-3-5-17(13)19-26-22-28(27-19)16(12-32-22)10-11-24-20(30)21(31)25-15-8-6-14(7-9-15)18(23)29/h2-9,12H,10-11H2,1H3,(H2,23,29)(H,24,30)(H,25,31)
InChIKeyKZSIDGWBLLWQDA-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.16
Rot. Bonds6

About N'-(4-carbamoylphenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide

N'-(4-carbamoylphenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide (PubChem CID 16896644) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is N'-(4-carbamoylphenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-carbamoylphenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
PubChem CID16896644
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC NameN'-(4-carbamoylphenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
SMILESCc1ccccc1-c1nc2scc(CCNC(=O)C(=O)Nc3ccc(C(N)=O)cc3)n2n1
InChIInChI=1S/C22H20N6O3S/c1-13-4-2-3-5-17(13)19-26-22-28(27-19)16(12-32-22)10-11-24-20(30)21(31)25-15-8-6-14(7-9-15)18(23)29/h2-9,12H,10-11H2,1H3,(H2,23,29)(H,24,30)(H,25,31)
InChIKeyKZSIDGWBLLWQDA-UHFFFAOYSA-N
XLogP2.16
TPSA131.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'-(4-carbamoylphenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide?
The IUPAC name of N'-(4-carbamoylphenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide (CID 16896644) is N'-(4-carbamoylphenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide.
What is the SMILES notation for N'-(4-carbamoylphenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide?
The canonical SMILES for N'-(4-carbamoylphenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide is Cc1ccccc1-c1nc2scc(CCNC(=O)C(=O)Nc3ccc(C(N)=O)cc3)n2n1.
What is the InChIKey of N'-(4-carbamoylphenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide?
The InChIKey is KZSIDGWBLLWQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-13-4-2-3-5-17(13)19-26-22-28(27-19)16(12-32-22)10-11-24-20(30)21(31)25-15-8-6-14(7-9-15)18(23)29/h2-9,12H,10-11H2,1H3,(H2,23,29)(H,24,30)(H,25,31).
What are the key properties of N'-(4-carbamoylphenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide?
N'-(4-carbamoylphenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide has a molecular weight of 448.51 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-carbamoylphenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide is sourced from PubChem (CID 16896644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).