N-[1-[5-(1-methyl-2-oxoquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide

C26H28N4O4S — CID 118275139

IUPACN-[1-[5-(1-methyl-2-oxoquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide
SMILESCCC(=O)CCCCCC(NC(=O)c1cncs1)c1ncc(-c2cc3ccccc3n(C)c2=O)o1
InChIInChI=1S/C26H28N4O4S/c1-3-18(31)10-5-4-6-11-20(29-24(32)23-15-27-16-35-23)25-28-14-22(34-25)19-13-17-9-7-8-12-21(17)30(2)26(19)33/h7-9,12-16,20H,3-6,10-11H2,1-2H3,(H,29,32)
InChIKeyTTWNASQQKARBMN-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.05
Rot. Bonds11

About N-[1-[5-(1-methyl-2-oxoquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide

N-[1-[5-(1-methyl-2-oxoquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide (PubChem CID 118275139) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-[1-[5-(1-methyl-2-oxoquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[5-(1-methyl-2-oxoquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide
PubChem CID118275139
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC NameN-[1-[5-(1-methyl-2-oxoquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide
SMILESCCC(=O)CCCCCC(NC(=O)c1cncs1)c1ncc(-c2cc3ccccc3n(C)c2=O)o1
InChIInChI=1S/C26H28N4O4S/c1-3-18(31)10-5-4-6-11-20(29-24(32)23-15-27-16-35-23)25-28-14-22(34-25)19-13-17-9-7-8-12-21(17)30(2)26(19)33/h7-9,12-16,20H,3-6,10-11H2,1-2H3,(H,29,32)
InChIKeyTTWNASQQKARBMN-UHFFFAOYSA-N
XLogP5.05
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(1-methyl-2-oxoquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-[5-(1-methyl-2-oxoquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide (CID 118275139) is N-[1-[5-(1-methyl-2-oxoquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-[5-(1-methyl-2-oxoquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-[5-(1-methyl-2-oxoquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide is CCC(=O)CCCCCC(NC(=O)c1cncs1)c1ncc(-c2cc3ccccc3n(C)c2=O)o1.
What is the InChIKey of N-[1-[5-(1-methyl-2-oxoquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide?
The InChIKey is TTWNASQQKARBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-3-18(31)10-5-4-6-11-20(29-24(32)23-15-27-16-35-23)25-28-14-22(34-25)19-13-17-9-7-8-12-21(17)30(2)26(19)33/h7-9,12-16,20H,3-6,10-11H2,1-2H3,(H,29,32).
What are the key properties of N-[1-[5-(1-methyl-2-oxoquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide?
N-[1-[5-(1-methyl-2-oxoquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(1-methyl-2-oxoquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118275139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).