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

C20H17FN4O2S2 — CID 19469580

IUPACN-[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
SMILESCCn1cc(-c2csc(NC(=O)c3cc(COc4ccc(F)cc4)cs3)n2)cn1
InChIInChI=1S/C20H17FN4O2S2/c1-2-25-9-14(8-22-25)17-12-29-20(23-17)24-19(26)18-7-13(11-28-18)10-27-16-5-3-15(21)4-6-16/h3-9,11-12H,2,10H2,1H3,(H,23,24,26)
InChIKeyCHLAKCVPWXRINL-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.06
Rot. Bonds7

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

N-[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19469580) has the molecular formula C20H17FN4O2S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
PubChem CID19469580
Molecular FormulaC20H17FN4O2S2
Molecular Weight428.51 g/mol
Exact Mass428.08
IUPAC NameN-[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
SMILESCCn1cc(-c2csc(NC(=O)c3cc(COc4ccc(F)cc4)cs3)n2)cn1
InChIInChI=1S/C20H17FN4O2S2/c1-2-25-9-14(8-22-25)17-12-29-20(23-17)24-19(26)18-7-13(11-28-18)10-27-16-5-3-15(21)4-6-16/h3-9,11-12H,2,10H2,1H3,(H,23,24,26)
InChIKeyCHLAKCVPWXRINL-UHFFFAOYSA-N
XLogP5.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide (CID 19469580) is N-[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(1-ethylpyrazol-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)cn1.
What is the InChIKey of N-[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is CHLAKCVPWXRINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S2/c1-2-25-9-14(8-22-25)17-12-29-20(23-17)24-19(26)18-7-13(11-28-18)10-27-16-5-3-15(21)4-6-16/h3-9,11-12H,2,10H2,1H3,(H,23,24,26).
What are the key properties of N-[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide?
N-[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-ethylpyrazol-4-yl)-1,3-thiazol-2-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19469580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).