N-(2-aminophenyl)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetamide

C22H22N6O3S — CID 155561539

IUPACN-(2-aminophenyl)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetamide
SMILESCc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(CC(=O)Nc1ccccc1N)C3
InChIInChI=1S/C22H22N6O3S/c1-11-18(12(2)31-27-11)20-25-21(30)19-13-7-8-28(9-16(13)32-22(19)26-20)10-17(29)24-15-6-4-3-5-14(15)23/h3-6H,7-10,23H2,1-2H3,(H,24,29)(H,25,26,30)
InChIKeyXGOHVFIQCCFBCJ-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.84
Rot. Bonds4

About N-(2-aminophenyl)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetamide

N-(2-aminophenyl)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetamide (PubChem CID 155561539) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-(2-aminophenyl)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetamide
PubChem CID155561539
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC NameN-(2-aminophenyl)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetamide
SMILESCc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(CC(=O)Nc1ccccc1N)C3
InChIInChI=1S/C22H22N6O3S/c1-11-18(12(2)31-27-11)20-25-21(30)19-13-7-8-28(9-16(13)32-22(19)26-20)10-17(29)24-15-6-4-3-5-14(15)23/h3-6H,7-10,23H2,1-2H3,(H,24,29)(H,25,26,30)
InChIKeyXGOHVFIQCCFBCJ-UHFFFAOYSA-N
XLogP2.84
TPSA130.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(2-aminophenyl)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetamide with MolForge

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Related Compounds

2-(((3,5-dimethylisoxazol-4-yl)methyl)thio)-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1288984
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]-N-hydroxybutanamide
CID 155511921
N-(2-aminophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]hexanamide
CID 155513192
6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]-N-hydroxyhexanamide
CID 155545907
2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]-N-hydroxyacetamide
CID 155555451
5-(3,5-Dimethyl-1,2-oxazol-4-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 155551883
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 25640765
N-(6-benzyl-3-carbamoyl-1-thia-6-aza-4,5,6,7-tetrahydro-2-indenyl)-5-methyl-3-isoxazolecarboxamide
CID 16847796
N-(6-benzyl-3-carbamoyl-1-thia-6-aza-4,5,6,7-tetrahydro-2-indenyl)-3-methyl-5-isoxazolecarboxamide
CID 25812761
5-(4-fluorophenyl)-2-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 16343379
N-[5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide
CID 60508472
6-(4-fluorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135890681

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetamide?
The IUPAC name of N-(2-aminophenyl)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetamide (CID 155561539) is N-(2-aminophenyl)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetamide.
What is the SMILES notation for N-(2-aminophenyl)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetamide?
The canonical SMILES for N-(2-aminophenyl)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetamide is Cc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(CC(=O)Nc1ccccc1N)C3.
What is the InChIKey of N-(2-aminophenyl)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetamide?
The InChIKey is XGOHVFIQCCFBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-11-18(12(2)31-27-11)20-25-21(30)19-13-7-8-28(9-16(13)32-22(19)26-20)10-17(29)24-15-6-4-3-5-14(15)23/h3-6H,7-10,23H2,1-2H3,(H,24,29)(H,25,26,30).
What are the key properties of N-(2-aminophenyl)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetamide?
N-(2-aminophenyl)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetamide has a molecular weight of 450.52 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl]acetamide is sourced from PubChem (CID 155561539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).