1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine

C14H20N2O2S — CID 55025310

IUPAC1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine
SMILESO=S1(=O)CCC(Nc2ccc(N3CCCC3)cc2)C1
InChIInChI=1S/C14H20N2O2S/c17-19(18)10-7-13(11-19)15-12-3-5-14(6-4-12)16-8-1-2-9-16/h3-6,13,15H,1-2,7-11H2
InChIKeyZRFGWNRUEYUPFU-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.89
Rot. Bonds3

About 1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine

1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine (PubChem CID 55025310) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine
PubChem CID55025310
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine
SMILESO=S1(=O)CCC(Nc2ccc(N3CCCC3)cc2)C1
InChIInChI=1S/C14H20N2O2S/c17-19(18)10-7-13(11-19)15-12-3-5-14(6-4-12)16-8-1-2-9-16/h3-6,13,15H,1-2,7-11H2
InChIKeyZRFGWNRUEYUPFU-UHFFFAOYSA-N
XLogP1.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-piperidin-1-ylanilino)propanamide
CID 40809505
(3R)-1,1-dioxo-N-(4-piperidin-1-ylphenyl)thiolane-3-carboxamide
CID 40952898
N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108964695
N-[4-(morpholin-4-ylmethyl)phenyl]-1,1-dioxothiolan-3-amine
CID 63162966
1-oxo-N-(4-pyrrolidin-1-ylphenyl)thian-4-amine
CID 54981528
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-4-pyrrolidin-1-ylbenzamide
CID 110406991
N-(4-pyrrolidin-1-ylphenyl)piperidin-4-amine
CID 61015948
1-methyl-N-(4-piperidin-1-ylphenyl)pyrrolidin-3-amine
CID 55139850
N-(4-methylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 24693954
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 42335959
N-(4-fluorophenyl)-1,1-dioxothian-3-amine
CID 63910257
N-(4-piperidin-1-ylphenyl)thian-4-amine
CID 43715688

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine (CID 55025310) is 1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine is O=S1(=O)CCC(Nc2ccc(N3CCCC3)cc2)C1.
What is the InChIKey of 1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine?
The InChIKey is ZRFGWNRUEYUPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c17-19(18)10-7-13(11-19)15-12-3-5-14(6-4-12)16-8-1-2-9-16/h3-6,13,15H,1-2,7-11H2.
What are the key properties of 1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine?
1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine has a molecular weight of 280.39 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine is sourced from PubChem (CID 55025310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).