ethyl 2-[butan-2-yl-[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C19H26N4O3S — CID 17026612

IUPACethyl 2-[butan-2-yl-[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(C(=O)/C=C/c2cnn(C)c2C)C(C)CC)nc1C
InChIInChI=1S/C19H26N4O3S/c1-7-12(3)23(16(24)10-9-15-11-20-22(6)14(15)5)19-21-13(4)17(27-19)18(25)26-8-2/h9-12H,7-8H2,1-6H3/b10-9+
InChIKeyWIXBVQCWPDNCRU-MDZDMXLPSA-N
MW390.51 g/mol
LogP3.52
Rot. Bonds7

About ethyl 2-[butan-2-yl-[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[butan-2-yl-[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 17026612) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is ethyl 2-[butan-2-yl-[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[butan-2-yl-[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID17026612
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Nameethyl 2-[butan-2-yl-[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(C(=O)/C=C/c2cnn(C)c2C)C(C)CC)nc1C
InChIInChI=1S/C19H26N4O3S/c1-7-12(3)23(16(24)10-9-15-11-20-22(6)14(15)5)19-21-13(4)17(27-19)18(25)26-8-2/h9-12H,7-8H2,1-6H3/b10-9+
InChIKeyWIXBVQCWPDNCRU-MDZDMXLPSA-N
XLogP3.52
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[butan-2-yl-[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[butan-2-yl-[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 17026612) is ethyl 2-[butan-2-yl-[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[butan-2-yl-[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[butan-2-yl-[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(C(=O)/C=C/c2cnn(C)c2C)C(C)CC)nc1C.
What is the InChIKey of ethyl 2-[butan-2-yl-[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is WIXBVQCWPDNCRU-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-7-12(3)23(16(24)10-9-15-11-20-22(6)14(15)5)19-21-13(4)17(27-19)18(25)26-8-2/h9-12H,7-8H2,1-6H3/b10-9+.
What are the key properties of ethyl 2-[butan-2-yl-[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[butan-2-yl-[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 390.51 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[butan-2-yl-[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 17026612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).