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

C14H25N5OS — CID 120565954

IUPAC4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCc1nsc(N2CCCN(C(=O)CCC(C)N)CC2)n1
InChIInChI=1S/C14H25N5OS/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
InChIKeyHTVMGWXYGLWLKP-UHFFFAOYSA-N
MW311.46 g/mol
LogP1.27
Rot. Bonds5

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

4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 120565954) has the molecular formula C14H25N5OS and a molecular weight of 311.46 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.

Molecular Properties

Compound Name4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one
PubChem CID120565954
Molecular FormulaC14H25N5OS
Molecular Weight311.46 g/mol
Exact Mass311.18
IUPAC Name4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCc1nsc(N2CCCN(C(=O)CCC(C)N)CC2)n1
InChIInChI=1S/C14H25N5OS/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
InChIKeyHTVMGWXYGLWLKP-UHFFFAOYSA-N
XLogP1.27
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.46
LogP ≤ 51.27
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;dihydrochloride
CID 120565953
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?
The IUPAC name of 4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one (CID 120565954) is 4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one.
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?
The canonical SMILES for 4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one is CCc1nsc(N2CCCN(C(=O)CCC(C)N)CC2)n1.
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?
The InChIKey is HTVMGWXYGLWLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5OS/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.
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?
4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 311.46 g/mol, XLogP of 1.27, 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 is sourced from PubChem (CID 120565954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).