1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone

C15H25N5OS2 — CID 119942555

IUPAC1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone
SMILESCCc1nsc(N2CCCN(C(=O)CC3CSCCN3)CC2)n1
InChIInChI=1S/C15H25N5OS2/c1-2-13-17-15(23-18-13)20-6-3-5-19(7-8-20)14(21)10-12-11-22-9-4-16-12/h12,16H,2-11H2,1H3
InChIKeyGFLQOQXDBRYEQQ-UHFFFAOYSA-N
MW355.53 g/mol
LogP1.23
Rot. Bonds4

About 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone

1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone (PubChem CID 119942555) has the molecular formula C15H25N5OS2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone.

Molecular Properties

Compound Name1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone
PubChem CID119942555
Molecular FormulaC15H25N5OS2
Molecular Weight355.53 g/mol
Exact Mass355.15
IUPAC Name1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone
SMILESCCc1nsc(N2CCCN(C(=O)CC3CSCCN3)CC2)n1
InChIInChI=1S/C15H25N5OS2/c1-2-13-17-15(23-18-13)20-6-3-5-19(7-8-20)14(21)10-12-11-22-9-4-16-12/h12,16H,2-11H2,1H3
InChIKeyGFLQOQXDBRYEQQ-UHFFFAOYSA-N
XLogP1.23
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone?
The IUPAC name of 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone (CID 119942555) is 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone.
What is the SMILES notation for 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone?
The canonical SMILES for 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone is CCc1nsc(N2CCCN(C(=O)CC3CSCCN3)CC2)n1.
What is the InChIKey of 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone?
The InChIKey is GFLQOQXDBRYEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5OS2/c1-2-13-17-15(23-18-13)20-6-3-5-19(7-8-20)14(21)10-12-11-22-9-4-16-12/h12,16H,2-11H2,1H3.
What are the key properties of 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone?
1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone has a molecular weight of 355.53 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone is sourced from PubChem (CID 119942555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).