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

C22H20N4O4S — CID 42162742

IUPACN-[[2-[2-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccccc2-c2nc(CNC(=O)c3cscn3)c(C)o2)c(C)o1
InChIInChI=1S/C22H20N4O4S/c1-12-8-16(13(2)29-12)20(27)25-17-7-5-4-6-15(17)22-26-18(14(3)30-22)9-23-21(28)19-10-31-11-24-19/h4-8,10-11H,9H2,1-3H3,(H,23,28)(H,25,27)
InChIKeyBSTPPSTUGIBSAG-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.50
Rot. Bonds6

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

N-[[2-[2-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 42162742) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[[2-[2-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-[2-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID42162742
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC NameN-[[2-[2-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccccc2-c2nc(CNC(=O)c3cscn3)c(C)o2)c(C)o1
InChIInChI=1S/C22H20N4O4S/c1-12-8-16(13(2)29-12)20(27)25-17-7-5-4-6-15(17)22-26-18(14(3)30-22)9-23-21(28)19-10-31-11-24-19/h4-8,10-11H,9H2,1-3H3,(H,23,28)(H,25,27)
InChIKeyBSTPPSTUGIBSAG-UHFFFAOYSA-N
XLogP4.50
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[2-[2-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-1,3-thiazole-4-carboxamide (CID 42162742) is N-[[2-[2-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[2-[2-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[2-[2-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-1,3-thiazole-4-carboxamide is Cc1cc(C(=O)Nc2ccccc2-c2nc(CNC(=O)c3cscn3)c(C)o2)c(C)o1.
What is the InChIKey of N-[[2-[2-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BSTPPSTUGIBSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-12-8-16(13(2)29-12)20(27)25-17-7-5-4-6-15(17)22-26-18(14(3)30-22)9-23-21(28)19-10-31-11-24-19/h4-8,10-11H,9H2,1-3H3,(H,23,28)(H,25,27).
What are the key properties of N-[[2-[2-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-1,3-thiazole-4-carboxamide?
N-[[2-[2-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42162742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).