4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one

C10H16N2O4S — CID 62896081

IUPAC4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)C2CCS(=O)(=O)C2)CCCN1
InChIInChI=1S/C10H16N2O4S/c13-9-6-12(4-1-3-11-9)10(14)8-2-5-17(15,16)7-8/h8H,1-7H2,(H,11,13)
InChIKeyMZRVKONMULWRAE-UHFFFAOYSA-N
MW260.31 g/mol
LogP-1.23
Rot. Bonds1

About 4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one

4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one (PubChem CID 62896081) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one
PubChem CID62896081
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)C2CCS(=O)(=O)C2)CCCN1
InChIInChI=1S/C10H16N2O4S/c13-9-6-12(4-1-3-11-9)10(14)8-2-5-17(15,16)7-8/h8H,1-7H2,(H,11,13)
InChIKeyMZRVKONMULWRAE-UHFFFAOYSA-N
XLogP-1.23
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(oxane-4-carbonyl)-1,4-diazepan-2-one
CID 62896279
4-(4-aminocyclohexanecarbonyl)-1,4-diazepan-2-one
CID 65366220
16-chloro-8-(1,1-dioxothiolane-3-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
CID 154570543
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one
CID 65366606
(1,1-dioxothian-4-yl)-piperidin-1-ylmethanone
CID 110848852
4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one
CID 103872787
4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one
CID 55023787
(3-aminopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 61295519
(3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 80659982
4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one
CID 62896637
[(3S)-1,1-dioxothiolan-3-yl]-(3-pyridin-4-ylazetidin-1-yl)methanone
CID 126442770

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one (CID 62896081) is 4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one is O=C1CN(C(=O)C2CCS(=O)(=O)C2)CCCN1.
What is the InChIKey of 4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one?
The InChIKey is MZRVKONMULWRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c13-9-6-12(4-1-3-11-9)10(14)8-2-5-17(15,16)7-8/h8H,1-7H2,(H,11,13).
What are the key properties of 4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one?
4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one has a molecular weight of 260.31 g/mol, XLogP of -1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 62896081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).