2-(2-cyanopiperazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

C12H20N4O3S — CID 79085035

IUPAC2-(2-cyanopiperazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCC1(NC(=O)CN2CCNCC2C#N)CCS(=O)(=O)C1
InChIInChI=1S/C12H20N4O3S/c1-12(2-5-20(18,19)9-12)15-11(17)8-16-4-3-14-7-10(16)6-13/h10,14H,2-5,7-9H2,1H3,(H,15,17)
InChIKeySGVNBVMHKPRATC-UHFFFAOYSA-N
MW300.38 g/mol
LogP-1.52
Rot. Bonds3

About 2-(2-cyanopiperazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

2-(2-cyanopiperazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (PubChem CID 79085035) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(2-cyanopiperazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(2-cyanopiperazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
PubChem CID79085035
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name2-(2-cyanopiperazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCC1(NC(=O)CN2CCNCC2C#N)CCS(=O)(=O)C1
InChIInChI=1S/C12H20N4O3S/c1-12(2-5-20(18,19)9-12)15-11(17)8-16-4-3-14-7-10(16)6-13/h10,14H,2-5,7-9H2,1H3,(H,15,17)
InChIKeySGVNBVMHKPRATC-UHFFFAOYSA-N
XLogP-1.52
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-piperidin-1-ium-1-ylacetamide
CID 8431536
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-piperidin-1-ylacetamide
CID 8431537
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-piperidin-1-ium-1-ylacetamide
CID 8431539
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-piperidin-1-ylacetamide
CID 8431540
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8557804
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8557810
N-(2-methylbutan-2-yl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide
CID 18124441
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylbutan-2-yl)acetamide
CID 18290269
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-oxopiperazin-1-yl)acetamide
CID 24464652
N-(1,1-dioxothiolan-3-yl)-2-(3-oxopiperazin-1-yl)propanamide
CID 24534436
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 25605126
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 25605131

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopiperazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(2-cyanopiperazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (CID 79085035) is 2-(2-cyanopiperazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(2-cyanopiperazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(2-cyanopiperazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is CC1(NC(=O)CN2CCNCC2C#N)CCS(=O)(=O)C1.
What is the InChIKey of 2-(2-cyanopiperazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is SGVNBVMHKPRATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-12(2-5-20(18,19)9-12)15-11(17)8-16-4-3-14-7-10(16)6-13/h10,14H,2-5,7-9H2,1H3,(H,15,17).
What are the key properties of 2-(2-cyanopiperazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
2-(2-cyanopiperazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 300.38 g/mol, XLogP of -1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopiperazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 79085035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).