5-[1-[2-(2-cyclohexa-1,3-dien-1-ylethylamino)-2-oxoethyl]pyrazol-3-yl]-N-hydroxythiophene-2-carboxamide

C18H20N4O3S — CID 142858027

IUPAC5-[1-[2-(2-cyclohexa-1,3-dien-1-ylethylamino)-2-oxoethyl]pyrazol-3-yl]-N-hydroxythiophene-2-carboxamide
SMILESO=C(Cn1ccc(-c2ccc(C(=O)NO)s2)n1)NCCC1=CC=CCC1
InChIInChI=1S/C18H20N4O3S/c23-17(19-10-8-13-4-2-1-3-5-13)12-22-11-9-14(20-22)15-6-7-16(26-15)18(24)21-25/h1-2,4,6-7,9,11,25H,3,5,8,10,12H2,(H,19,23)(H,21,24)
InChIKeySLRVYMVDYXYSGS-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.51
Rot. Bonds7

About 5-[1-[2-(2-cyclohexa-1,3-dien-1-ylethylamino)-2-oxoethyl]pyrazol-3-yl]-N-hydroxythiophene-2-carboxamide

5-[1-[2-(2-cyclohexa-1,3-dien-1-ylethylamino)-2-oxoethyl]pyrazol-3-yl]-N-hydroxythiophene-2-carboxamide (PubChem CID 142858027) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 5-[1-[2-(2-cyclohexa-1,3-dien-1-ylethylamino)-2-oxoethyl]pyrazol-3-yl]-N-hydroxythiophene-2-carboxamide.

Molecular Properties

Compound Name5-[1-[2-(2-cyclohexa-1,3-dien-1-ylethylamino)-2-oxoethyl]pyrazol-3-yl]-N-hydroxythiophene-2-carboxamide
PubChem CID142858027
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name5-[1-[2-(2-cyclohexa-1,3-dien-1-ylethylamino)-2-oxoethyl]pyrazol-3-yl]-N-hydroxythiophene-2-carboxamide
SMILESO=C(Cn1ccc(-c2ccc(C(=O)NO)s2)n1)NCCC1=CC=CCC1
InChIInChI=1S/C18H20N4O3S/c23-17(19-10-8-13-4-2-1-3-5-13)12-22-11-9-14(20-22)15-6-7-16(26-15)18(24)21-25/h1-2,4,6-7,9,11,25H,3,5,8,10,12H2,(H,19,23)(H,21,24)
InChIKeySLRVYMVDYXYSGS-UHFFFAOYSA-N
XLogP2.51
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(2-cyclohexa-1,3-dien-1-ylethylamino)-2-oxoethyl]pyrazol-3-yl]-N-hydroxythiophene-2-carboxamide?
The IUPAC name of 5-[1-[2-(2-cyclohexa-1,3-dien-1-ylethylamino)-2-oxoethyl]pyrazol-3-yl]-N-hydroxythiophene-2-carboxamide (CID 142858027) is 5-[1-[2-(2-cyclohexa-1,3-dien-1-ylethylamino)-2-oxoethyl]pyrazol-3-yl]-N-hydroxythiophene-2-carboxamide.
What is the SMILES notation for 5-[1-[2-(2-cyclohexa-1,3-dien-1-ylethylamino)-2-oxoethyl]pyrazol-3-yl]-N-hydroxythiophene-2-carboxamide?
The canonical SMILES for 5-[1-[2-(2-cyclohexa-1,3-dien-1-ylethylamino)-2-oxoethyl]pyrazol-3-yl]-N-hydroxythiophene-2-carboxamide is O=C(Cn1ccc(-c2ccc(C(=O)NO)s2)n1)NCCC1=CC=CCC1.
What is the InChIKey of 5-[1-[2-(2-cyclohexa-1,3-dien-1-ylethylamino)-2-oxoethyl]pyrazol-3-yl]-N-hydroxythiophene-2-carboxamide?
The InChIKey is SLRVYMVDYXYSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c23-17(19-10-8-13-4-2-1-3-5-13)12-22-11-9-14(20-22)15-6-7-16(26-15)18(24)21-25/h1-2,4,6-7,9,11,25H,3,5,8,10,12H2,(H,19,23)(H,21,24).
What are the key properties of 5-[1-[2-(2-cyclohexa-1,3-dien-1-ylethylamino)-2-oxoethyl]pyrazol-3-yl]-N-hydroxythiophene-2-carboxamide?
5-[1-[2-(2-cyclohexa-1,3-dien-1-ylethylamino)-2-oxoethyl]pyrazol-3-yl]-N-hydroxythiophene-2-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(2-cyclohexa-1,3-dien-1-ylethylamino)-2-oxoethyl]pyrazol-3-yl]-N-hydroxythiophene-2-carboxamide is sourced from PubChem (CID 142858027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).