7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one

C16H29N5OS — CID 119899749

IUPAC7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one
SMILESCCc1nsc(N2CCCN(C(=O)CCCCCCN)CC2)n1
InChIInChI=1S/C16H29N5OS/c1-2-14-18-16(23-19-14)21-11-7-10-20(12-13-21)15(22)8-5-3-4-6-9-17/h2-13,17H2,1H3
InChIKeyQLEGKBKXFBMJPU-UHFFFAOYSA-N
MW339.51 g/mol
LogP2.05
Rot. Bonds8

About 7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one

7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one (PubChem CID 119899749) has the molecular formula C16H29N5OS and a molecular weight of 339.51 g/mol. Its IUPAC name is 7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one.

Molecular Properties

Compound Name7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one
PubChem CID119899749
Molecular FormulaC16H29N5OS
Molecular Weight339.51 g/mol
Exact Mass339.21
IUPAC Name7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one
SMILESCCc1nsc(N2CCCN(C(=O)CCCCCCN)CC2)n1
InChIInChI=1S/C16H29N5OS/c1-2-14-18-16(23-19-14)21-11-7-10-20(12-13-21)15(22)8-5-3-4-6-9-17/h2-13,17H2,1H3
InChIKeyQLEGKBKXFBMJPU-UHFFFAOYSA-N
XLogP2.05
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 119893652
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-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
CID 120565953
2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119899756
7-amino-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]heptan-1-one
CID 119851657
4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120597216
ethyl 4-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 3366251
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine
CID 65270394
4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 119863990
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 811293
[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

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one?
The IUPAC name of 7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one (CID 119899749) is 7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one.
What is the SMILES notation for 7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one?
The canonical SMILES for 7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one is CCc1nsc(N2CCCN(C(=O)CCCCCCN)CC2)n1.
What is the InChIKey of 7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one?
The InChIKey is QLEGKBKXFBMJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5OS/c1-2-14-18-16(23-19-14)21-11-7-10-20(12-13-21)15(22)8-5-3-4-6-9-17/h2-13,17H2,1H3.
What are the key properties of 7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one?
7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one has a molecular weight of 339.51 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]heptan-1-one is sourced from PubChem (CID 119899749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).