N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide

C18H27N3O3S — CID 109026675

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide
SMILESCN(C(=O)CCNc1ccc(N2CCCC2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27N3O3S/c1-20(17-9-13-25(23,24)14-17)18(22)8-10-19-15-4-6-16(7-5-15)21-11-2-3-12-21/h4-7,17,19H,2-3,8-14H2,1H3
InChIKeyBPOXGVXSQQKHHA-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.73
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide (PubChem CID 109026675) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide
PubChem CID109026675
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide
SMILESCN(C(=O)CCNc1ccc(N2CCCC2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27N3O3S/c1-20(17-9-13-25(23,24)14-17)18(22)8-10-19-15-4-6-16(7-5-15)21-11-2-3-12-21/h4-7,17,19H,2-3,8-14H2,1H3
InChIKeyBPOXGVXSQQKHHA-UHFFFAOYSA-N
XLogP1.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.73
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

N-(1,1-dioxothiolan-3-yl)-3-(4-fluoroanilino)-N-methylpropanamide
CID 109026637
3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 109026665
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 51199480
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(2,4,6-trimethylanilino)propanamide
CID 109026631
N,N-diethyl-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109030656
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 24674316
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
2-[2-(azepan-1-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 42891319
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-pyrrolidin-1-ylpropanamide
CID 110688152
2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001942
N-(1,1-dioxothiolan-3-yl)-3-(2-ethoxyanilino)-N-methylpropanamide
CID 109026654
N-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109026393

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide (CID 109026675) is N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide is CN(C(=O)CCNc1ccc(N2CCCC2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide?
The InChIKey is BPOXGVXSQQKHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-20(17-9-13-25(23,24)14-17)18(22)8-10-19-15-4-6-16(7-5-15)21-11-2-3-12-21/h4-7,17,19H,2-3,8-14H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide has a molecular weight of 365.50 g/mol, XLogP of 1.73, 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-methyl-3-(4-pyrrolidin-1-ylanilino)propanamide is sourced from PubChem (CID 109026675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).