N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide

C21H16F2N4O2S2 — CID 118016503

IUPACN-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide
SMILESCCc1nn(-c2nccs2)cc1-c1ccc(N(C(C)=O)C(=O)c2c(F)cccc2F)s1
InChIInChI=1S/C21H16F2N4O2S2/c1-3-16-13(11-26(25-16)21-24-9-10-30-21)17-7-8-18(31-17)27(12(2)28)20(29)19-14(22)5-4-6-15(19)23/h4-11H,3H2,1-2H3
InChIKeyZFKSWQVTWFFWIT-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.09
Rot. Bonds5

About N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide

N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide (PubChem CID 118016503) has the molecular formula C21H16F2N4O2S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide
PubChem CID118016503
Molecular FormulaC21H16F2N4O2S2
Molecular Weight458.52 g/mol
Exact Mass458.07
IUPAC NameN-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide
SMILESCCc1nn(-c2nccs2)cc1-c1ccc(N(C(C)=O)C(=O)c2c(F)cccc2F)s1
InChIInChI=1S/C21H16F2N4O2S2/c1-3-16-13(11-26(25-16)21-24-9-10-30-21)17-7-8-18(31-17)27(12(2)28)20(29)19-14(22)5-4-6-15(19)23/h4-11H,3H2,1-2H3
InChIKeyZFKSWQVTWFFWIT-UHFFFAOYSA-N
XLogP5.09
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide (CID 118016503) is N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide is CCc1nn(-c2nccs2)cc1-c1ccc(N(C(C)=O)C(=O)c2c(F)cccc2F)s1.
What is the InChIKey of N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide?
The InChIKey is ZFKSWQVTWFFWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2S2/c1-3-16-13(11-26(25-16)21-24-9-10-30-21)17-7-8-18(31-17)27(12(2)28)20(29)19-14(22)5-4-6-15(19)23/h4-11H,3H2,1-2H3.
What are the key properties of N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide?
N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide has a molecular weight of 458.52 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[5-[3-ethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]thiophen-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 118016503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).