5-(5-ethenyl-4-methylthiophene-2-carbonyl)-N-hydroxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C16H18N4O3S — CID 123625580

IUPAC5-(5-ethenyl-4-methylthiophene-2-carbonyl)-N-hydroxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESC=Cc1sc(C(=O)N2CCCn3nc(C(=O)NO)cc3C2)cc1C
InChIInChI=1S/C16H18N4O3S/c1-3-13-10(2)7-14(24-13)16(22)19-5-4-6-20-11(9-19)8-12(17-20)15(21)18-23/h3,7-8,23H,1,4-6,9H2,2H3,(H,18,21)
InChIKeyMMOWZEAJIGLNAM-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.06
Rot. Bonds3

About 5-(5-ethenyl-4-methylthiophene-2-carbonyl)-N-hydroxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-(5-ethenyl-4-methylthiophene-2-carbonyl)-N-hydroxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 123625580) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 5-(5-ethenyl-4-methylthiophene-2-carbonyl)-N-hydroxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-(5-ethenyl-4-methylthiophene-2-carbonyl)-N-hydroxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID123625580
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name5-(5-ethenyl-4-methylthiophene-2-carbonyl)-N-hydroxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESC=Cc1sc(C(=O)N2CCCn3nc(C(=O)NO)cc3C2)cc1C
InChIInChI=1S/C16H18N4O3S/c1-3-13-10(2)7-14(24-13)16(22)19-5-4-6-20-11(9-19)8-12(17-20)15(21)18-23/h3,7-8,23H,1,4-6,9H2,2H3,(H,18,21)
InChIKeyMMOWZEAJIGLNAM-UHFFFAOYSA-N
XLogP2.06
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
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-(5-ethenyl-4-methylthiophene-2-carbonyl)-N-hydroxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-(5-ethenyl-4-methylthiophene-2-carbonyl)-N-hydroxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 123625580) is 5-(5-ethenyl-4-methylthiophene-2-carbonyl)-N-hydroxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-(5-ethenyl-4-methylthiophene-2-carbonyl)-N-hydroxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-(5-ethenyl-4-methylthiophene-2-carbonyl)-N-hydroxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is C=Cc1sc(C(=O)N2CCCn3nc(C(=O)NO)cc3C2)cc1C.
What is the InChIKey of 5-(5-ethenyl-4-methylthiophene-2-carbonyl)-N-hydroxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is MMOWZEAJIGLNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-3-13-10(2)7-14(24-13)16(22)19-5-4-6-20-11(9-19)8-12(17-20)15(21)18-23/h3,7-8,23H,1,4-6,9H2,2H3,(H,18,21).
What are the key properties of 5-(5-ethenyl-4-methylthiophene-2-carbonyl)-N-hydroxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-(5-ethenyl-4-methylthiophene-2-carbonyl)-N-hydroxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethenyl-4-methylthiophene-2-carbonyl)-N-hydroxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 123625580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).