N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]quinoline-2-carboxamide

C27H22N4O3S — CID 42247664

IUPACN-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]quinoline-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4ccc5ccccc5n4)c(C)o3)c2)s1
InChIInChI=1S/C27H22N4O3S/c1-16-10-13-24(35-16)26(33)29-20-8-5-7-19(14-20)27-31-23(17(2)34-27)15-28-25(32)22-12-11-18-6-3-4-9-21(18)30-22/h3-14H,15H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyFKGWUEUSUQDUEH-UHFFFAOYSA-N
MW482.57 g/mol
LogP5.75
Rot. Bonds6

About N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]quinoline-2-carboxamide

N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]quinoline-2-carboxamide (PubChem CID 42247664) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]quinoline-2-carboxamide
PubChem CID42247664
Molecular FormulaC27H22N4O3S
Molecular Weight482.57 g/mol
Exact Mass482.14
IUPAC NameN-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]quinoline-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4ccc5ccccc5n4)c(C)o3)c2)s1
InChIInChI=1S/C27H22N4O3S/c1-16-10-13-24(35-16)26(33)29-20-8-5-7-19(14-20)27-31-23(17(2)34-27)15-28-25(32)22-12-11-18-6-3-4-9-21(18)30-22/h3-14H,15H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyFKGWUEUSUQDUEH-UHFFFAOYSA-N
XLogP5.75
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]quinoline-2-carboxamide?
The IUPAC name of N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]quinoline-2-carboxamide (CID 42247664) is N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]quinoline-2-carboxamide?
The canonical SMILES for N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]quinoline-2-carboxamide is Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4ccc5ccccc5n4)c(C)o3)c2)s1.
What is the InChIKey of N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]quinoline-2-carboxamide?
The InChIKey is FKGWUEUSUQDUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S/c1-16-10-13-24(35-16)26(33)29-20-8-5-7-19(14-20)27-31-23(17(2)34-27)15-28-25(32)22-12-11-18-6-3-4-9-21(18)30-22/h3-14H,15H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]quinoline-2-carboxamide?
N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]quinoline-2-carboxamide has a molecular weight of 482.57 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 42247664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).