5-(1,4-thiazepan-4-ylmethyl)oxolane-2-carbohydrazide

C11H21N3O2S — CID 63578592

IUPAC5-(1,4-thiazepan-4-ylmethyl)oxolane-2-carbohydrazide
SMILESNNC(=O)C1CCC(CN2CCCSCC2)O1
InChIInChI=1S/C11H21N3O2S/c12-13-11(15)10-3-2-9(16-10)8-14-4-1-6-17-7-5-14/h9-10H,1-8,12H2,(H,13,15)
InChIKeyFHOWPDFJRFBWHF-UHFFFAOYSA-N
MW259.37 g/mol
LogP-0.04
Rot. Bonds3

About 5-(1,4-thiazepan-4-ylmethyl)oxolane-2-carbohydrazide

5-(1,4-thiazepan-4-ylmethyl)oxolane-2-carbohydrazide (PubChem CID 63578592) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is 5-(1,4-thiazepan-4-ylmethyl)oxolane-2-carbohydrazide.

Molecular Properties

Compound Name5-(1,4-thiazepan-4-ylmethyl)oxolane-2-carbohydrazide
PubChem CID63578592
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name5-(1,4-thiazepan-4-ylmethyl)oxolane-2-carbohydrazide
SMILESNNC(=O)C1CCC(CN2CCCSCC2)O1
InChIInChI=1S/C11H21N3O2S/c12-13-11(15)10-3-2-9(16-10)8-14-4-1-6-17-7-5-14/h9-10H,1-8,12H2,(H,13,15)
InChIKeyFHOWPDFJRFBWHF-UHFFFAOYSA-N
XLogP-0.04
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,4-thiazepan-4-ylmethyl)oxolane-2-carbohydrazide?
The IUPAC name of 5-(1,4-thiazepan-4-ylmethyl)oxolane-2-carbohydrazide (CID 63578592) is 5-(1,4-thiazepan-4-ylmethyl)oxolane-2-carbohydrazide.
What is the SMILES notation for 5-(1,4-thiazepan-4-ylmethyl)oxolane-2-carbohydrazide?
The canonical SMILES for 5-(1,4-thiazepan-4-ylmethyl)oxolane-2-carbohydrazide is NNC(=O)C1CCC(CN2CCCSCC2)O1.
What is the InChIKey of 5-(1,4-thiazepan-4-ylmethyl)oxolane-2-carbohydrazide?
The InChIKey is FHOWPDFJRFBWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c12-13-11(15)10-3-2-9(16-10)8-14-4-1-6-17-7-5-14/h9-10H,1-8,12H2,(H,13,15).
What are the key properties of 5-(1,4-thiazepan-4-ylmethyl)oxolane-2-carbohydrazide?
5-(1,4-thiazepan-4-ylmethyl)oxolane-2-carbohydrazide has a molecular weight of 259.37 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-thiazepan-4-ylmethyl)oxolane-2-carbohydrazide is sourced from PubChem (CID 63578592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).