ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C22H25FN4O3S — CID 55544031

IUPACethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)CCn2nc(C)cc2C)nc1C
InChIInChI=1S/C22H25FN4O3S/c1-5-30-21(29)20-16(4)24-22(31-20)26(13-17-6-8-18(23)9-7-17)19(28)10-11-27-15(3)12-14(2)25-27/h6-9,12H,5,10-11,13H2,1-4H3
InChIKeyFXKMCFBOSWXAKD-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.20
Rot. Bonds8

About ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55544031) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55544031
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC Nameethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)CCn2nc(C)cc2C)nc1C
InChIInChI=1S/C22H25FN4O3S/c1-5-30-21(29)20-16(4)24-22(31-20)26(13-17-6-8-18(23)9-7-17)19(28)10-11-27-15(3)12-14(2)25-27/h6-9,12H,5,10-11,13H2,1-4H3
InChIKeyFXKMCFBOSWXAKD-UHFFFAOYSA-N
XLogP4.20
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55544031) is ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)CCn2nc(C)cc2C)nc1C.
What is the InChIKey of ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FXKMCFBOSWXAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-5-30-21(29)20-16(4)24-22(31-20)26(13-17-6-8-18(23)9-7-17)19(28)10-11-27-15(3)12-14(2)25-27/h6-9,12H,5,10-11,13H2,1-4H3.
What are the key properties of ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55544031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).