1-N-(1,1-dioxothiolan-3-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide

C16H28N2O4S — CID 109149217

IUPAC1-N-(1,1-dioxothiolan-3-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide
SMILESCCN(CC)C(=O)C1CCC(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H28N2O4S/c1-3-18(4-2)16(20)13-7-5-12(6-8-13)15(19)17-14-9-10-23(21,22)11-14/h12-14H,3-11H2,1-2H3,(H,17,19)
InChIKeyPUTPRFBFPQGXPQ-UHFFFAOYSA-N
MW344.48 g/mol
LogP0.96
Rot. Bonds5

About 1-N-(1,1-dioxothiolan-3-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide

1-N-(1,1-dioxothiolan-3-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide (PubChem CID 109149217) has the molecular formula C16H28N2O4S and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-N-(1,1-dioxothiolan-3-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-(1,1-dioxothiolan-3-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide
PubChem CID109149217
Molecular FormulaC16H28N2O4S
Molecular Weight344.48 g/mol
Exact Mass344.18
IUPAC Name1-N-(1,1-dioxothiolan-3-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide
SMILESCCN(CC)C(=O)C1CCC(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H28N2O4S/c1-3-18(4-2)16(20)13-7-5-12(6-8-13)15(19)17-14-9-10-23(21,22)11-14/h12-14H,3-11H2,1-2H3,(H,17,19)
InChIKeyPUTPRFBFPQGXPQ-UHFFFAOYSA-N
XLogP0.96
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

Analyze 1-N-(1,1-dioxothiolan-3-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide with MolForge

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Related Compounds

3-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-1-prop-2-ynylurea
CID 94594481
1-(cyclopropylmethyl)-3-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 139000231
3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid
CID 61183235
2-[(1,1-dioxothiolan-3-yl)amino]-N,N-diethylpropanamide
CID 43112784
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
4-(cyclopentanecarbonylamino)-N-ethyl-N-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxamide
CID 111596363
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259
1-N-(1,1-dioxothiolan-3-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)cyclohexane-1,4-dicarboxamide
CID 109149254
1-acetyl-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperidine-4-carboxamide
CID 110673345

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide?
The IUPAC name of 1-N-(1,1-dioxothiolan-3-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide (CID 109149217) is 1-N-(1,1-dioxothiolan-3-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 1-N-(1,1-dioxothiolan-3-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide?
The canonical SMILES for 1-N-(1,1-dioxothiolan-3-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide is CCN(CC)C(=O)C1CCC(C(=O)NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-N-(1,1-dioxothiolan-3-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide?
The InChIKey is PUTPRFBFPQGXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4S/c1-3-18(4-2)16(20)13-7-5-12(6-8-13)15(19)17-14-9-10-23(21,22)11-14/h12-14H,3-11H2,1-2H3,(H,17,19).
What are the key properties of 1-N-(1,1-dioxothiolan-3-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide?
1-N-(1,1-dioxothiolan-3-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide has a molecular weight of 344.48 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,1-dioxothiolan-3-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 109149217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).