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

C12H22Cl2N4OS — CID 119863990

IUPAC4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
SMILESCl.Cl.NCCCC(=O)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C12H20N4OS.2ClH/c13-4-1-3-11(17)15-6-2-7-16(9-8-15)12-14-5-10-18-12;;/h5,10H,1-4,6-9,13H2;2*1H
InChIKeyQNFVIYUHQHCYAD-UHFFFAOYSA-N
MW341.31 g/mol
LogP1.76
Rot. Bonds4

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

4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride (PubChem CID 119863990) has the molecular formula C12H22Cl2N4OS and a molecular weight of 341.31 g/mol. Its IUPAC name is 4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
PubChem CID119863990
Molecular FormulaC12H22Cl2N4OS
Molecular Weight341.31 g/mol
Exact Mass340.09
IUPAC Name4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
SMILESCl.Cl.NCCCC(=O)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C12H20N4OS.2ClH/c13-4-1-3-11(17)15-6-2-7-16(9-8-15)12-14-5-10-18-12;;/h5,10H,1-4,6-9,13H2;2*1H
InChIKeyQNFVIYUHQHCYAD-UHFFFAOYSA-N
XLogP1.76
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83634826
4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one
CID 119863940
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 158048076
4,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 71146511
(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
4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119827999
3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120503344
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride
CID 119860823
2-(propan-2-ylamino)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60841085
3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 70866199
7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one
CID 119899749

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride (CID 119863990) is 4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride is Cl.Cl.NCCCC(=O)N1CCCN(c2nccs2)CC1.
What is the InChIKey of 4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride?
The InChIKey is QNFVIYUHQHCYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS.2ClH/c13-4-1-3-11(17)15-6-2-7-16(9-8-15)12-14-5-10-18-12;;/h5,10H,1-4,6-9,13H2;2*1H.
What are the key properties of 4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride?
4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride has a molecular weight of 341.31 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119863990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).