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'}

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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).