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

C14H27Cl2N5OS — CID 120565953

IUPAC4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
SMILESCCc1nsc(N2CCCN(C(=O)CCC(C)N)CC2)n1.Cl.Cl
InChIInChI=1S/C14H25N5OS.2ClH/c1-3-12-16-14(21-17-12)19-8-4-7-18(9-10-19)13(20)6-5-11(2)15;;/h11H,3-10,15H2,1-2H3;2*1H
InChIKeyNALVCCRKMXJFBI-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.11
Rot. Bonds5

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

4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride (PubChem CID 120565953) has the molecular formula C14H27Cl2N5OS and a molecular weight of 384.38 g/mol. Its IUPAC name is 4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
PubChem CID120565953
Molecular FormulaC14H27Cl2N5OS
Molecular Weight384.38 g/mol
Exact Mass383.13
IUPAC Name4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
SMILESCCc1nsc(N2CCCN(C(=O)CCC(C)N)CC2)n1.Cl.Cl
InChIInChI=1S/C14H25N5OS.2ClH/c1-3-12-16-14(21-17-12)19-8-4-7-18(9-10-19)13(20)6-5-11(2)15;;/h11H,3-10,15H2,1-2H3;2*1H
InChIKeyNALVCCRKMXJFBI-UHFFFAOYSA-N
XLogP2.11
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one
CID 120565954
4-amino-1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 120565804
7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one
CID 119899749
3-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 119893652
2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119899756
ethyl 4-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 3366251
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride
CID 120564928
4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120597216
ethyl (2R)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propanoate
CID 124505890
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 811293
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propanamide
CID 133328642
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 71989309

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride?
The IUPAC name of 4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride (CID 120565953) is 4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride is CCc1nsc(N2CCCN(C(=O)CCC(C)N)CC2)n1.Cl.Cl.
What is the InChIKey of 4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride?
The InChIKey is NALVCCRKMXJFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5OS.2ClH/c1-3-12-16-14(21-17-12)19-8-4-7-18(9-10-19)13(20)6-5-11(2)15;;/h11H,3-10,15H2,1-2H3;2*1H.
What are the key properties of 4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride?
4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride has a molecular weight of 384.38 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride is sourced from PubChem (CID 120565953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).