2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride

C13H25Cl2N5OS — CID 119899756

IUPAC2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride
SMILESCCc1nsc(N2CCCN(C(=O)C(C)(C)N)CC2)n1.Cl.Cl
InChIInChI=1S/C13H23N5OS.2ClH/c1-4-10-15-12(20-16-10)18-7-5-6-17(8-9-18)11(19)13(2,3)14;;/h4-9,14H2,1-3H3;2*1H
InChIKeyDWDGGTPVVMWVFH-UHFFFAOYSA-N
MW370.35 g/mol
LogP1.72
Rot. Bonds3

About 2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride

2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride (PubChem CID 119899756) has the molecular formula C13H25Cl2N5OS and a molecular weight of 370.35 g/mol. Its IUPAC name is 2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride
PubChem CID119899756
Molecular FormulaC13H25Cl2N5OS
Molecular Weight370.35 g/mol
Exact Mass369.12
IUPAC Name2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride
SMILESCCc1nsc(N2CCCN(C(=O)C(C)(C)N)CC2)n1.Cl.Cl
InChIInChI=1S/C13H23N5OS.2ClH/c1-4-10-15-12(20-16-10)18-7-5-6-17(8-9-18)11(19)13(2,3)14;;/h4-9,14H2,1-3H3;2*1H
InChIKeyDWDGGTPVVMWVFH-UHFFFAOYSA-N
XLogP1.72
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-2-methyl-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119894207
7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one
CID 119899749
4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
CID 120565953
4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one
CID 120565954
3-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 119893652
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 71989309
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 119899765
cyclopentyl-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133332977
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone
CID 119899809
[(2S,5S)-5-ethyloxolan-2-yl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 96539253
[(1R,2S)-2-aminocyclopentyl]-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 124684780
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride
CID 119899792

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride?
The IUPAC name of 2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride (CID 119899756) is 2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride is CCc1nsc(N2CCCN(C(=O)C(C)(C)N)CC2)n1.Cl.Cl.
What is the InChIKey of 2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride?
The InChIKey is DWDGGTPVVMWVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5OS.2ClH/c1-4-10-15-12(20-16-10)18-7-5-6-17(8-9-18)11(19)13(2,3)14;;/h4-9,14H2,1-3H3;2*1H.
What are the key properties of 2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride?
2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride has a molecular weight of 370.35 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119899756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).