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

C14H23N5OS2 — CID 119942428

IUPAC1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone
SMILESCc1nsc(N2CCCN(C(=O)CC3CSCCN3)CC2)n1
InChIInChI=1S/C14H23N5OS2/c1-11-16-14(22-17-11)19-5-2-4-18(6-7-19)13(20)9-12-10-21-8-3-15-12/h12,15H,2-10H2,1H3
InChIKeyYORXFIZRASYJLO-UHFFFAOYSA-N
MW341.51 g/mol
LogP0.98
Rot. Bonds3

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

1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone (PubChem CID 119942428) has the molecular formula C14H23N5OS2 and a molecular weight of 341.51 g/mol. Its IUPAC name is 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone.

Molecular Properties

Compound Name1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone
PubChem CID119942428
Molecular FormulaC14H23N5OS2
Molecular Weight341.51 g/mol
Exact Mass341.13
IUPAC Name1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone
SMILESCc1nsc(N2CCCN(C(=O)CC3CSCCN3)CC2)n1
InChIInChI=1S/C14H23N5OS2/c1-11-16-14(22-17-11)19-5-2-4-18(6-7-19)13(20)9-12-10-21-8-3-15-12/h12,15H,2-10H2,1H3
InChIKeyYORXFIZRASYJLO-UHFFFAOYSA-N
XLogP0.98
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.51
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone?
The IUPAC name of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone (CID 119942428) is 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone.
What is the SMILES notation for 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone?
The canonical SMILES for 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone is Cc1nsc(N2CCCN(C(=O)CC3CSCCN3)CC2)n1.
What is the InChIKey of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone?
The InChIKey is YORXFIZRASYJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS2/c1-11-16-14(22-17-11)19-5-2-4-18(6-7-19)13(20)9-12-10-21-8-3-15-12/h12,15H,2-10H2,1H3.
What are the key properties of 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone?
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone has a molecular weight of 341.51 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-thiomorpholin-3-ylethanone is sourced from PubChem (CID 119942428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).