3-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carbohydrazide

C15H20N4OS — CID 63578019

IUPAC3-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carbohydrazide
SMILESNNC(=O)c1sc2ccccc2c1CN1CCCNCC1
InChIInChI=1S/C15H20N4OS/c16-18-15(20)14-12(10-19-8-3-6-17-7-9-19)11-4-1-2-5-13(11)21-14/h1-2,4-5,17H,3,6-10,16H2,(H,18,20)
InChIKeyMKYFGPKUUSPWQJ-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.30
Rot. Bonds3

About 3-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carbohydrazide

3-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carbohydrazide (PubChem CID 63578019) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carbohydrazide
PubChem CID63578019
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name3-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carbohydrazide
SMILESNNC(=O)c1sc2ccccc2c1CN1CCCNCC1
InChIInChI=1S/C15H20N4OS/c16-18-15(20)14-12(10-19-8-3-6-17-7-9-19)11-4-1-2-5-13(11)21-14/h1-2,4-5,17H,3,6-10,16H2,(H,18,20)
InChIKeyMKYFGPKUUSPWQJ-UHFFFAOYSA-N
XLogP1.30
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.30
H-Bond Donors ≤ 53
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 3-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carbohydrazide (CID 63578019) is 3-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carbohydrazide is NNC(=O)c1sc2ccccc2c1CN1CCCNCC1.
What is the InChIKey of 3-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carbohydrazide?
The InChIKey is MKYFGPKUUSPWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c16-18-15(20)14-12(10-19-8-3-6-17-7-9-19)11-4-1-2-5-13(11)21-14/h1-2,4-5,17H,3,6-10,16H2,(H,18,20).
What are the key properties of 3-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carbohydrazide?
3-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carbohydrazide has a molecular weight of 304.42 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 63578019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).