5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-carbohydrazide

C13H21N3O2S — CID 107458810

IUPAC5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-carbohydrazide
SMILESCC1(C)CCN(Cc2ccc(C(=O)NN)o2)CCS1
InChIInChI=1S/C13H21N3O2S/c1-13(2)5-6-16(7-8-19-13)9-10-3-4-11(18-10)12(17)15-14/h3-4H,5-9,14H2,1-2H3,(H,15,17)
InChIKeyPLPLYNFAGBRSKD-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.60
Rot. Bonds3

About 5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-carbohydrazide

5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-carbohydrazide (PubChem CID 107458810) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-carbohydrazide.

Molecular Properties

Compound Name5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-carbohydrazide
PubChem CID107458810
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-carbohydrazide
SMILESCC1(C)CCN(Cc2ccc(C(=O)NN)o2)CCS1
InChIInChI=1S/C13H21N3O2S/c1-13(2)5-6-16(7-8-19-13)9-10-3-4-11(18-10)12(17)15-14/h3-4H,5-9,14H2,1-2H3,(H,15,17)
InChIKeyPLPLYNFAGBRSKD-UHFFFAOYSA-N
XLogP1.60
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.60
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-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-carbohydrazide?
The IUPAC name of 5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-carbohydrazide (CID 107458810) is 5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-carbohydrazide.
What is the SMILES notation for 5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-carbohydrazide?
The canonical SMILES for 5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-carbohydrazide is CC1(C)CCN(Cc2ccc(C(=O)NN)o2)CCS1.
What is the InChIKey of 5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-carbohydrazide?
The InChIKey is PLPLYNFAGBRSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-13(2)5-6-16(7-8-19-13)9-10-3-4-11(18-10)12(17)15-14/h3-4H,5-9,14H2,1-2H3,(H,15,17).
What are the key properties of 5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-carbohydrazide?
5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-carbohydrazide has a molecular weight of 283.40 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-2-carbohydrazide is sourced from PubChem (CID 107458810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).