1-(4-amino-1,3-benzothiazol-5-yl)-1,4-diazepan-5-one

C12H14N4OS — CID 63002325

IUPAC1-(4-amino-1,3-benzothiazol-5-yl)-1,4-diazepan-5-one
SMILESNc1c(N2CCNC(=O)CC2)ccc2scnc12
InChIInChI=1S/C12H14N4OS/c13-11-8(1-2-9-12(11)15-7-18-9)16-5-3-10(17)14-4-6-16/h1-2,7H,3-6,13H2,(H,14,17)
InChIKeyYQVSCKKYIPQADW-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.20
Rot. Bonds1

About 1-(4-amino-1,3-benzothiazol-5-yl)-1,4-diazepan-5-one

1-(4-amino-1,3-benzothiazol-5-yl)-1,4-diazepan-5-one (PubChem CID 63002325) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 1-(4-amino-1,3-benzothiazol-5-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-amino-1,3-benzothiazol-5-yl)-1,4-diazepan-5-one
PubChem CID63002325
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name1-(4-amino-1,3-benzothiazol-5-yl)-1,4-diazepan-5-one
SMILESNc1c(N2CCNC(=O)CC2)ccc2scnc12
InChIInChI=1S/C12H14N4OS/c13-11-8(1-2-9-12(11)15-7-18-9)16-5-3-10(17)14-4-6-16/h1-2,7H,3-6,13H2,(H,14,17)
InChIKeyYQVSCKKYIPQADW-UHFFFAOYSA-N
XLogP1.20
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-(4-amino-1,3-benzothiazol-5-yl)-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,4-thiazepan-4-yl)-1,3-benzothiazol-4-amine
CID 61419018
2-[1-(4-amino-1,3-benzothiazol-5-yl)piperidin-4-yl]oxyethanol
CID 82695711
5-(2-methylmorpholin-4-yl)-1,3-benzothiazol-4-amine
CID 43451171
1-(8-amino-3-methylisoquinolin-5-yl)-1,4-diazepan-5-one
CID 102713358
1-(2-amino-5-fluorophenyl)-1,4-diazepan-5-one
CID 63003752
1-[4-(aminomethyl)-2-bromophenyl]-1,4-diazepan-5-one
CID 82795326
ethyl 2-amino-3-(5-oxo-1,4-diazepan-1-yl)benzoate
CID 115546025
methyl 5-amino-2-(5-oxo-1,4-diazepan-1-yl)benzoate
CID 63000471
1-[6-(1-aminoethyl)-3-pyridinyl]-1,4-diazepan-5-one
CID 83127452
8-(4-amino-1,3-benzothiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 55237209
3-amino-N,N-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)benzamide
CID 82992471
4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 114903189

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,3-benzothiazol-5-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(4-amino-1,3-benzothiazol-5-yl)-1,4-diazepan-5-one (CID 63002325) is 1-(4-amino-1,3-benzothiazol-5-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-amino-1,3-benzothiazol-5-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-amino-1,3-benzothiazol-5-yl)-1,4-diazepan-5-one is Nc1c(N2CCNC(=O)CC2)ccc2scnc12.
What is the InChIKey of 1-(4-amino-1,3-benzothiazol-5-yl)-1,4-diazepan-5-one?
The InChIKey is YQVSCKKYIPQADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c13-11-8(1-2-9-12(11)15-7-18-9)16-5-3-10(17)14-4-6-16/h1-2,7H,3-6,13H2,(H,14,17).
What are the key properties of 1-(4-amino-1,3-benzothiazol-5-yl)-1,4-diazepan-5-one?
1-(4-amino-1,3-benzothiazol-5-yl)-1,4-diazepan-5-one has a molecular weight of 262.34 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,3-benzothiazol-5-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 63002325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).