N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide

C20H31N3O3S — CID 109003553

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide
SMILESCCN(C(=O)CNc1ccc(N2CCC(C)CC2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H31N3O3S/c1-3-23(19-10-13-27(25,26)15-19)20(24)14-21-17-4-6-18(7-5-17)22-11-8-16(2)9-12-22/h4-7,16,19,21H,3,8-15H2,1-2H3
InChIKeyVLYNFCNQVSPYQO-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.37
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide (PubChem CID 109003553) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide
PubChem CID109003553
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide
SMILESCCN(C(=O)CNc1ccc(N2CCC(C)CC2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H31N3O3S/c1-3-23(19-10-13-27(25,26)15-19)20(24)14-21-17-4-6-18(7-5-17)22-11-8-16(2)9-12-22/h4-7,16,19,21H,3,8-15H2,1-2H3
InChIKeyVLYNFCNQVSPYQO-UHFFFAOYSA-N
XLogP2.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003562
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperidin-1-yl)pyridine-2-carboxamide
CID 109205296
2-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78821733
N-benzyl-N-ethyl-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide
CID 108999041
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3,4,5-trimethoxyanilino)acetamide
CID 109003567
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109026675
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(trifluoromethyl)anilino]acetamide
CID 109003538
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109152535
2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 96520987
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]amino]benzoate
CID 109003544
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea
CID 108886793
2-(4-acetamidophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4535557

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide (CID 109003553) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide is CCN(C(=O)CNc1ccc(N2CCC(C)CC2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide?
The InChIKey is VLYNFCNQVSPYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-3-23(19-10-13-27(25,26)15-19)20(24)14-21-17-4-6-18(7-5-17)22-11-8-16(2)9-12-22/h4-7,16,19,21H,3,8-15H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide has a molecular weight of 393.55 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(4-methylpiperidin-1-yl)anilino]acetamide is sourced from PubChem (CID 109003553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).