5-methyl-4-[(2-oxoazocan-1-yl)methyl]thiophene-2-carbohydrazide

C14H21N3O2S — CID 80734427

IUPAC5-methyl-4-[(2-oxoazocan-1-yl)methyl]thiophene-2-carbohydrazide
SMILESCc1sc(C(=O)NN)cc1CN1CCCCCCC1=O
InChIInChI=1S/C14H21N3O2S/c1-10-11(8-12(20-10)14(19)16-15)9-17-7-5-3-2-4-6-13(17)18/h8H,2-7,9,15H2,1H3,(H,16,19)
InChIKeyHHILTMBCQLSSEM-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.95
Rot. Bonds3

About 5-methyl-4-[(2-oxoazocan-1-yl)methyl]thiophene-2-carbohydrazide

5-methyl-4-[(2-oxoazocan-1-yl)methyl]thiophene-2-carbohydrazide (PubChem CID 80734427) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 5-methyl-4-[(2-oxoazocan-1-yl)methyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-methyl-4-[(2-oxoazocan-1-yl)methyl]thiophene-2-carbohydrazide
PubChem CID80734427
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name5-methyl-4-[(2-oxoazocan-1-yl)methyl]thiophene-2-carbohydrazide
SMILESCc1sc(C(=O)NN)cc1CN1CCCCCCC1=O
InChIInChI=1S/C14H21N3O2S/c1-10-11(8-12(20-10)14(19)16-15)9-17-7-5-3-2-4-6-13(17)18/h8H,2-7,9,15H2,1H3,(H,16,19)
InChIKeyHHILTMBCQLSSEM-UHFFFAOYSA-N
XLogP1.95
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-methyl-4-[(2-oxoazocan-1-yl)methyl]thiophene-2-carbohydrazide?
The IUPAC name of 5-methyl-4-[(2-oxoazocan-1-yl)methyl]thiophene-2-carbohydrazide (CID 80734427) is 5-methyl-4-[(2-oxoazocan-1-yl)methyl]thiophene-2-carbohydrazide.
What is the SMILES notation for 5-methyl-4-[(2-oxoazocan-1-yl)methyl]thiophene-2-carbohydrazide?
The canonical SMILES for 5-methyl-4-[(2-oxoazocan-1-yl)methyl]thiophene-2-carbohydrazide is Cc1sc(C(=O)NN)cc1CN1CCCCCCC1=O.
What is the InChIKey of 5-methyl-4-[(2-oxoazocan-1-yl)methyl]thiophene-2-carbohydrazide?
The InChIKey is HHILTMBCQLSSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-10-11(8-12(20-10)14(19)16-15)9-17-7-5-3-2-4-6-13(17)18/h8H,2-7,9,15H2,1H3,(H,16,19).
What are the key properties of 5-methyl-4-[(2-oxoazocan-1-yl)methyl]thiophene-2-carbohydrazide?
5-methyl-4-[(2-oxoazocan-1-yl)methyl]thiophene-2-carbohydrazide has a molecular weight of 295.41 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-oxoazocan-1-yl)methyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 80734427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).