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

C26H30N6O3S — CID 155513192

IUPACN-(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
SMILESCc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(CCCCCC(=O)Nc1ccccc1N)C3
InChIInChI=1S/C26H30N6O3S/c1-15-22(16(2)35-31-15)24-29-25(34)23-17-11-13-32(14-20(17)36-26(23)30-24)12-7-3-4-10-21(33)28-19-9-6-5-8-18(19)27/h5-6,8-9H,3-4,7,10-14,27H2,1-2H3,(H,28,33)(H,29,30,34)
InChIKeyIRIBRSPWFARBPX-UHFFFAOYSA-N
MW506.63 g/mol
LogP4.40
Rot. Bonds8

About 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

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 (PubChem CID 155513192) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID155513192
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC NameN-(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
SMILESCc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(CCCCCC(=O)Nc1ccccc1N)C3
InChIInChI=1S/C26H30N6O3S/c1-15-22(16(2)35-31-15)24-29-25(34)23-17-11-13-32(14-20(17)36-26(23)30-24)12-7-3-4-10-21(33)28-19-9-6-5-8-18(19)27/h5-6,8-9H,3-4,7,10-14,27H2,1-2H3,(H,28,33)(H,29,30,34)
InChIKeyIRIBRSPWFARBPX-UHFFFAOYSA-N
XLogP4.40
TPSA130.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(CCCCCC(=O)Nc1ccccc1N)C3.
What is the InChIKey of 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?
The InChIKey is IRIBRSPWFARBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-15-22(16(2)35-31-15)24-29-25(34)23-17-11-13-32(14-20(17)36-26(23)30-24)12-7-3-4-10-21(33)28-19-9-6-5-8-18(19)27/h5-6,8-9H,3-4,7,10-14,27H2,1-2H3,(H,28,33)(H,29,30,34).
What are the key properties of 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?
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 has a molecular weight of 506.63 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155513192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).