3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride

C13H24Cl2N4OS — CID 120503344

IUPAC3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCCN(c2nccs2)CC1.Cl.Cl
InChIInChI=1S/C13H22N4OS.2ClH/c1-10(11(2)14)12(18)16-5-3-6-17(8-7-16)13-15-4-9-19-13;;/h4,9-11H,3,5-8,14H2,1-2H3;2*1H
InChIKeyKOIDZIASJALENY-UHFFFAOYSA-N
MW355.34 g/mol
LogP2.01
Rot. Bonds3

About 3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride

3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride (PubChem CID 120503344) has the molecular formula C13H24Cl2N4OS and a molecular weight of 355.34 g/mol. Its IUPAC name is 3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
PubChem CID120503344
Molecular FormulaC13H24Cl2N4OS
Molecular Weight355.34 g/mol
Exact Mass354.10
IUPAC Name3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCCN(c2nccs2)CC1.Cl.Cl
InChIInChI=1S/C13H22N4OS.2ClH/c1-10(11(2)14)12(18)16-5-3-6-17(8-7-16)13-15-4-9-19-13;;/h4,9-11H,3,5-8,14H2,1-2H3;2*1H
InChIKeyKOIDZIASJALENY-UHFFFAOYSA-N
XLogP2.01
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
CID 119863994
2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 24708603
2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119863941
1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 48504627
2-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83634826
N-[1-oxo-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]acetamide
CID 24645578
4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 119863990
2-(propan-2-ylamino)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60841085
(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 95151195
(4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 56820106
3-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one
CID 119953404
N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride (CID 120503344) is 3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride is CC(N)C(C)C(=O)N1CCCN(c2nccs2)CC1.Cl.Cl.
What is the InChIKey of 3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride?
The InChIKey is KOIDZIASJALENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS.2ClH/c1-10(11(2)14)12(18)16-5-3-6-17(8-7-16)13-15-4-9-19-13;;/h4,9-11H,3,5-8,14H2,1-2H3;2*1H.
What are the key properties of 3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride?
3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride has a molecular weight of 355.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 120503344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).