2-methylsulfanyl-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone

C12H19N3OS2 — CID 56824066

IUPAC2-methylsulfanyl-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCSCC(=O)N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C12H19N3OS2/c1-17-9-12(16)15-4-2-3-14(5-6-15)7-11-8-18-10-13-11/h8,10H,2-7,9H2,1H3
InChIKeyPRNGLOFRNDODJF-UHFFFAOYSA-N
MW285.44 g/mol
LogP1.54
Rot. Bonds4

About 2-methylsulfanyl-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone

2-methylsulfanyl-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 56824066) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 2-methylsulfanyl-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-methylsulfanyl-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID56824066
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name2-methylsulfanyl-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCSCC(=O)N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C12H19N3OS2/c1-17-9-12(16)15-4-2-3-14(5-6-15)7-11-8-18-10-13-11/h8,10H,2-7,9H2,1H3
InChIKeyPRNGLOFRNDODJF-UHFFFAOYSA-N
XLogP1.54
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-methylsulfanyl-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 56824066) is 2-methylsulfanyl-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-methylsulfanyl-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-methylsulfanyl-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone is CSCC(=O)N1CCCN(Cc2cscn2)CC1.
What is the InChIKey of 2-methylsulfanyl-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is PRNGLOFRNDODJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-17-9-12(16)15-4-2-3-14(5-6-15)7-11-8-18-10-13-11/h8,10H,2-7,9H2,1H3.
What are the key properties of 2-methylsulfanyl-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone?
2-methylsulfanyl-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 285.44 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 56824066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).