N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide

C18H28N6O3S — CID 111219245

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H28N6O3S/c1-19-18(21-8-5-17(25)22-15-6-13-28(26,27)14-15)24-11-9-23(10-12-24)16-4-2-3-7-20-16/h2-4,7,15H,5-6,8-14H2,1H3,(H,19,21)(H,22,25)
InChIKeyIWQWEPMFBFMORP-UHFFFAOYSA-N
MW408.53 g/mol
LogP-0.53
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide

N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide (PubChem CID 111219245) has the molecular formula C18H28N6O3S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide
PubChem CID111219245
Molecular FormulaC18H28N6O3S
Molecular Weight408.53 g/mol
Exact Mass408.19
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H28N6O3S/c1-19-18(21-8-5-17(25)22-15-6-13-28(26,27)14-15)24-11-9-23(10-12-24)16-4-2-3-7-20-16/h2-4,7,15H,5-6,8-14H2,1H3,(H,19,21)(H,22,25)
InChIKeyIWQWEPMFBFMORP-UHFFFAOYSA-N
XLogP-0.53
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 110961147
3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 110959804
3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111152934
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)-2-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109138175
N-cyclopropyl-2-[4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]phenoxy]acetamide
CID 111219727
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220795
3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 111220169
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
N-cyclopropyl-4-[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]butanamide
CID 111219601
N-methyl-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119130899
N'-methyl-4-pyridin-2-yl-N-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide
CID 111219091

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide (CID 111219245) is N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide is C/N=C(\NCCC(=O)NC1CCS(=O)(=O)C1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide?
The InChIKey is IWQWEPMFBFMORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3S/c1-19-18(21-8-5-17(25)22-15-6-13-28(26,27)14-15)24-11-9-23(10-12-24)16-4-2-3-7-20-16/h2-4,7,15H,5-6,8-14H2,1H3,(H,19,21)(H,22,25).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide has a molecular weight of 408.53 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide is sourced from PubChem (CID 111219245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).