N-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide

C18H28N4O3S — CID 109026393

IUPACN-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
SMILESCN1CCN(c2ccc(NCCC(=O)NC3CCS(=O)(=O)C3)cc2)CC1
InChIInChI=1S/C18H28N4O3S/c1-21-9-11-22(12-10-21)17-4-2-15(3-5-17)19-8-6-18(23)20-16-7-13-26(24,25)14-16/h2-5,16,19H,6-14H2,1H3,(H,20,23)
InChIKeyDBMAKSAFDAGLPX-UHFFFAOYSA-N
MW380.51 g/mol
LogP0.54
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide

N-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide (PubChem CID 109026393) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
PubChem CID109026393
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
SMILESCN1CCN(c2ccc(NCCC(=O)NC3CCS(=O)(=O)C3)cc2)CC1
InChIInChI=1S/C18H28N4O3S/c1-21-9-11-22(12-10-21)17-4-2-15(3-5-17)19-8-6-18(23)20-16-7-13-26(24,25)14-16/h2-5,16,19H,6-14H2,1H3,(H,20,23)
InChIKeyDBMAKSAFDAGLPX-UHFFFAOYSA-N
XLogP0.54
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109013548
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026384
N-tert-butyl-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109031383
N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 110961147
3-(4-acetamidoanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109041251
3-[4-(4-methylpiperazin-1-yl)anilino]-N-propan-2-ylpropanamide
CID 109011692
N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108964695
1-(4-methylpiperazin-1-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propan-1-one
CID 109017319
N-butan-2-yl-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109013029
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-4-pyrrolidin-1-ylbenzamide
CID 110406991
3-(3-bromoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026399
methyl 3-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026383

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide (CID 109026393) is N-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide is CN1CCN(c2ccc(NCCC(=O)NC3CCS(=O)(=O)C3)cc2)CC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide?
The InChIKey is DBMAKSAFDAGLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-21-9-11-22(12-10-21)17-4-2-15(3-5-17)19-8-6-18(23)20-16-7-13-26(24,25)14-16/h2-5,16,19H,6-14H2,1H3,(H,20,23).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide has a molecular weight of 380.51 g/mol, XLogP of 0.54, 6 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-[4-(4-methylpiperazin-1-yl)anilino]propanamide is sourced from PubChem (CID 109026393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).