1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone

C14H18N4O3S — CID 137098179

IUPAC1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)N1CCCNCC1
InChIInChI=1S/C14H18N4O3S/c19-13(18-8-3-6-15-7-9-18)10-16-14-11-4-1-2-5-12(11)22(20,21)17-14/h1-2,4-5,15H,3,6-10H2,(H,16,17)
InChIKeyBNQNGCHATHSLIU-UHFFFAOYSA-N
MW322.39 g/mol
LogP-0.45
Rot. Bonds2

About 1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone

1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone (PubChem CID 137098179) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone
PubChem CID137098179
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)N1CCCNCC1
InChIInChI=1S/C14H18N4O3S/c19-13(18-8-3-6-15-7-9-18)10-16-14-11-4-1-2-5-12(11)22(20,21)17-14/h1-2,4-5,15H,3,6-10H2,(H,16,17)
InChIKeyBNQNGCHATHSLIU-UHFFFAOYSA-N
XLogP-0.45
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone with MolForge

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766589
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 135874267
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone
CID 137030066
N-(2-aminoethyl)-1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]piperidine-3-carboxamide;hydrochloride
CID 137146564
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 137068951
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-1-piperazin-1-ylpentan-1-one
CID 137052584
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 135463420
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperazin-1-yl)hexan-1-one;hydrochloride
CID 137122457
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 135884004
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one
CID 137064315
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one
CID 135893546
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one
CID 137064303

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone (CID 137098179) is 1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone is O=C(C/N=C1\NS(=O)(=O)c2ccccc21)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone?
The InChIKey is BNQNGCHATHSLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c19-13(18-8-3-6-15-7-9-18)10-16-14-11-4-1-2-5-12(11)22(20,21)17-14/h1-2,4-5,15H,3,6-10H2,(H,16,17).
What are the key properties of 1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone?
1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone has a molecular weight of 322.39 g/mol, XLogP of -0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone is sourced from PubChem (CID 137098179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).