N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide

C21H19FN4O2S2 — CID 19469571

IUPACN-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
SMILESCCn1cc(-c2csc(NC(=O)c3cc(COc4ccc(F)cc4)cs3)n2)c(C)n1
InChIInChI=1S/C21H19FN4O2S2/c1-3-26-9-17(13(2)25-26)18-12-30-21(23-18)24-20(27)19-8-14(11-29-19)10-28-16-6-4-15(22)5-7-16/h4-9,11-12H,3,10H2,1-2H3,(H,23,24,27)
InChIKeyTVRXREOVZNFAQB-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.37
Rot. Bonds7

About N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide

N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19469571) has the molecular formula C21H19FN4O2S2 and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
PubChem CID19469571
Molecular FormulaC21H19FN4O2S2
Molecular Weight442.54 g/mol
Exact Mass442.09
IUPAC NameN-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
SMILESCCn1cc(-c2csc(NC(=O)c3cc(COc4ccc(F)cc4)cs3)n2)c(C)n1
InChIInChI=1S/C21H19FN4O2S2/c1-3-26-9-17(13(2)25-26)18-12-30-21(23-18)24-20(27)19-8-14(11-29-19)10-28-16-6-4-15(22)5-7-16/h4-9,11-12H,3,10H2,1-2H3,(H,23,24,27)
InChIKeyTVRXREOVZNFAQB-UHFFFAOYSA-N
XLogP5.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide (CID 19469571) is N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide is CCn1cc(-c2csc(NC(=O)c3cc(COc4ccc(F)cc4)cs3)n2)c(C)n1.
What is the InChIKey of N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is TVRXREOVZNFAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S2/c1-3-26-9-17(13(2)25-26)18-12-30-21(23-18)24-20(27)19-8-14(11-29-19)10-28-16-6-4-15(22)5-7-16/h4-9,11-12H,3,10H2,1-2H3,(H,23,24,27).
What are the key properties of N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide?
N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19469571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).