3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

C21H32N4O3S — CID 111152934

IUPAC3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H32N4O3S/c1-22-21(23-11-7-20(26)24-19-10-14-29(27,28)16-19)25-12-8-18(9-13-25)15-17-5-3-2-4-6-17/h2-6,18-19H,7-16H2,1H3,(H,22,23)(H,24,26)
InChIKeyQZFHVGTZWVUSMK-UHFFFAOYSA-N
MW420.58 g/mol
LogP1.21
Rot. Bonds6

About 3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide

3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 111152934) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is 3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID111152934
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Name3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H32N4O3S/c1-22-21(23-11-7-20(26)24-19-10-14-29(27,28)16-19)25-12-8-18(9-13-25)15-17-5-3-2-4-6-17/h2-6,18-19H,7-16H2,1H3,(H,22,23)(H,24,26)
InChIKeyQZFHVGTZWVUSMK-UHFFFAOYSA-N
XLogP1.21
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 110959804
N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 110961147
3-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026321
3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110946784
N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 111219245
N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 111733946
1-[4-(4-benzylpiperidin-1-yl)butyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111761116
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111198625
4-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111724834
3-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 109443558
4-benzyl-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111152941
3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111273215

Frequently Asked Questions

What is the IUPAC name of 3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide (CID 111152934) is 3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is C/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is QZFHVGTZWVUSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-22-21(23-11-7-20(26)24-19-10-14-29(27,28)16-19)25-12-8-18(9-13-25)15-17-5-3-2-4-6-17/h2-6,18-19H,7-16H2,1H3,(H,22,23)(H,24,26).
What are the key properties of 3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide?
3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 420.58 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 111152934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).