4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one

C13H22N4OS — CID 119863940

IUPAC4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one
SMILESCNCCCC(=O)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C13H22N4OS/c1-14-5-2-4-12(18)16-7-3-8-17(10-9-16)13-15-6-11-19-13/h6,11,14H,2-5,7-10H2,1H3
InChIKeyURCGLTSJUPIYRO-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.18
Rot. Bonds5

About 4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one

4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 119863940) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID119863940
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one
SMILESCNCCCC(=O)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C13H22N4OS/c1-14-5-2-4-12(18)16-7-3-8-17(10-9-16)13-15-6-11-19-13/h6,11,14H,2-5,7-10H2,1H3
InChIKeyURCGLTSJUPIYRO-UHFFFAOYSA-N
XLogP1.18
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 119863990
2-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83634826
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 158048076
2-(propan-2-ylamino)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60841085
4,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 71146511
3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 70866199
1-cyclohexyl-3-[3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propyl]urea
CID 18152913
2-ethoxy-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60708282
(1-aminocyclohexyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 24691325
3-(1-methylpyrazol-4-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 56816525
(2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
CID 119863994
3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 119953404

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one (CID 119863940) is 4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one is CNCCCC(=O)N1CCCN(c2nccs2)CC1.
What is the InChIKey of 4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is URCGLTSJUPIYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-14-5-2-4-12(18)16-7-3-8-17(10-9-16)13-15-6-11-19-13/h6,11,14H,2-5,7-10H2,1H3.
What are the key properties of 4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one?
4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 282.41 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 119863940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).