4-[2-(1,1-dioxothian-3-yl)acetyl]-3-(2-methylpropyl)-1,4-diazepan-2-one

C16H28N2O4S — CID 128535363

IUPAC4-[2-(1,1-dioxothian-3-yl)acetyl]-3-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCC(C)CC1C(=O)NCCCN1C(=O)CC1CCCS(=O)(=O)C1
InChIInChI=1S/C16H28N2O4S/c1-12(2)9-14-16(20)17-6-4-7-18(14)15(19)10-13-5-3-8-23(21,22)11-13/h12-14H,3-11H2,1-2H3,(H,17,20)
InChIKeyZDPWUPKYDCXSPF-UHFFFAOYSA-N
MW344.48 g/mol
LogP0.96
Rot. Bonds4

About 4-[2-(1,1-dioxothian-3-yl)acetyl]-3-(2-methylpropyl)-1,4-diazepan-2-one

4-[2-(1,1-dioxothian-3-yl)acetyl]-3-(2-methylpropyl)-1,4-diazepan-2-one (PubChem CID 128535363) has the molecular formula C16H28N2O4S and a molecular weight of 344.48 g/mol. Its IUPAC name is 4-[2-(1,1-dioxothian-3-yl)acetyl]-3-(2-methylpropyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(1,1-dioxothian-3-yl)acetyl]-3-(2-methylpropyl)-1,4-diazepan-2-one
PubChem CID128535363
Molecular FormulaC16H28N2O4S
Molecular Weight344.48 g/mol
Exact Mass344.18
IUPAC Name4-[2-(1,1-dioxothian-3-yl)acetyl]-3-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCC(C)CC1C(=O)NCCCN1C(=O)CC1CCCS(=O)(=O)C1
InChIInChI=1S/C16H28N2O4S/c1-12(2)9-14-16(20)17-6-4-7-18(14)15(19)10-13-5-3-8-23(21,22)11-13/h12-14H,3-11H2,1-2H3,(H,17,20)
InChIKeyZDPWUPKYDCXSPF-UHFFFAOYSA-N
XLogP0.96
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-dioxothian-3-yl)acetyl]-3-(2-methylpropyl)-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(1,1-dioxothian-3-yl)acetyl]-3-(2-methylpropyl)-1,4-diazepan-2-one (CID 128535363) is 4-[2-(1,1-dioxothian-3-yl)acetyl]-3-(2-methylpropyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(1,1-dioxothian-3-yl)acetyl]-3-(2-methylpropyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(1,1-dioxothian-3-yl)acetyl]-3-(2-methylpropyl)-1,4-diazepan-2-one is CC(C)CC1C(=O)NCCCN1C(=O)CC1CCCS(=O)(=O)C1.
What is the InChIKey of 4-[2-(1,1-dioxothian-3-yl)acetyl]-3-(2-methylpropyl)-1,4-diazepan-2-one?
The InChIKey is ZDPWUPKYDCXSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4S/c1-12(2)9-14-16(20)17-6-4-7-18(14)15(19)10-13-5-3-8-23(21,22)11-13/h12-14H,3-11H2,1-2H3,(H,17,20).
What are the key properties of 4-[2-(1,1-dioxothian-3-yl)acetyl]-3-(2-methylpropyl)-1,4-diazepan-2-one?
4-[2-(1,1-dioxothian-3-yl)acetyl]-3-(2-methylpropyl)-1,4-diazepan-2-one has a molecular weight of 344.48 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-dioxothian-3-yl)acetyl]-3-(2-methylpropyl)-1,4-diazepan-2-one is sourced from PubChem (CID 128535363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).