4-(7-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-2-one

C12H18N4OS — CID 65366698

IUPAC4-(7-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-2-one
SMILESNC1CCCc2nc(N3CCCNC(=O)C3)sc21
InChIInChI=1S/C12H18N4OS/c13-8-3-1-4-9-11(8)18-12(15-9)16-6-2-5-14-10(17)7-16/h8H,1-7,13H2,(H,14,17)
InChIKeyGPSTVMQUEUHJRR-UHFFFAOYSA-N
MW266.37 g/mol
LogP0.81
Rot. Bonds1

About 4-(7-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-2-one

4-(7-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-2-one (PubChem CID 65366698) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-(7-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(7-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-2-one
PubChem CID65366698
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name4-(7-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-2-one
SMILESNC1CCCc2nc(N3CCCNC(=O)C3)sc21
InChIInChI=1S/C12H18N4OS/c13-8-3-1-4-9-11(8)18-12(15-9)16-6-2-5-14-10(17)7-16/h8H,1-7,13H2,(H,14,17)
InChIKeyGPSTVMQUEUHJRR-UHFFFAOYSA-N
XLogP0.81
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(7-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-2-one with MolForge

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Related Compounds

2-(4-methylpiperazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2194209
2-(4-cyclohexylpiperazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 71601702
2-[(3-acetyl-5-oxo-4H-imidazol-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2462259
3-[2-[[(7S)-2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]amino]ethyl]imidazolidine-2,4-dione
CID 124575636
1-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 164632382
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958481
2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 112050494
N-[2-(diethylamino)ethyl]-N'-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxamide
CID 12831797
N-[2-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]acetamide
CID 13670724
6-Acetylamino-2-ethylamino-4,5,6,7-tetrahydrobenzthiazole
CID 13670750
6-Acetylamino-2-n-propylamino-4,5,6,7-tetrahydrobenzthiazole
CID 19837225
1-[2-[2-(4,5,6,7-Tetrahydro-1,3-benzothiazol-2-ylamino)ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 22563419

Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-2-one?
The IUPAC name of 4-(7-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-2-one (CID 65366698) is 4-(7-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(7-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(7-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-2-one is NC1CCCc2nc(N3CCCNC(=O)C3)sc21.
What is the InChIKey of 4-(7-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-2-one?
The InChIKey is GPSTVMQUEUHJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c13-8-3-1-4-9-11(8)18-12(15-9)16-6-2-5-14-10(17)7-16/h8H,1-7,13H2,(H,14,17).
What are the key properties of 4-(7-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-2-one?
4-(7-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-2-one has a molecular weight of 266.37 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 65366698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).