N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide

C25H23FN4O3S — CID 16601999

IUPACN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)CCc3ncc(-c4ccc(C)c(C)c4)o3)n2)c(F)c1
InChIInChI=1S/C25H23FN4O3S/c1-14-4-5-17(10-15(14)2)22-12-27-24(33-22)9-8-23(32)30-25-29-21(13-34-25)19-7-6-18(11-20(19)26)28-16(3)31/h4-7,10-13H,8-9H2,1-3H3,(H,28,31)(H,29,30,32)
InChIKeyCOGRNNLBRTYXCR-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.75
Rot. Bonds7

About N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide

N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide (PubChem CID 16601999) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide
PubChem CID16601999
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC NameN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)CCc3ncc(-c4ccc(C)c(C)c4)o3)n2)c(F)c1
InChIInChI=1S/C25H23FN4O3S/c1-14-4-5-17(10-15(14)2)22-12-27-24(33-22)9-8-23(32)30-25-29-21(13-34-25)19-7-6-18(11-20(19)26)28-16(3)31/h4-7,10-13H,8-9H2,1-3H3,(H,28,31)(H,29,30,32)
InChIKeyCOGRNNLBRTYXCR-UHFFFAOYSA-N
XLogP5.75
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
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-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide?
The IUPAC name of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide (CID 16601999) is N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide.
What is the SMILES notation for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide?
The canonical SMILES for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide is CC(=O)Nc1ccc(-c2csc(NC(=O)CCc3ncc(-c4ccc(C)c(C)c4)o3)n2)c(F)c1.
What is the InChIKey of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide?
The InChIKey is COGRNNLBRTYXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c1-14-4-5-17(10-15(14)2)22-12-27-24(33-22)9-8-23(32)30-25-29-21(13-34-25)19-7-6-18(11-20(19)26)28-16(3)31/h4-7,10-13H,8-9H2,1-3H3,(H,28,31)(H,29,30,32).
What are the key properties of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide?
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide has a molecular weight of 478.55 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide is sourced from PubChem (CID 16601999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).