N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide

C19H27N3O4S — CID 108964695

IUPACN-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
SMILESCC(C)(C(=O)Nc1ccc(N2CCCC2)cc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H27N3O4S/c1-19(2,18(24)21-15-9-12-27(25,26)13-15)17(23)20-14-5-7-16(8-6-14)22-10-3-4-11-22/h5-8,15H,3-4,9-13H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyJWWQOPYQTIEQSJ-UHFFFAOYSA-N
MW393.51 g/mol
LogP1.55
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide

N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide (PubChem CID 108964695) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
PubChem CID108964695
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
SMILESCC(C)(C(=O)Nc1ccc(N2CCCC2)cc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H27N3O4S/c1-19(2,18(24)21-15-9-12-27(25,26)13-15)17(23)20-14-5-7-16(8-6-14)22-10-3-4-11-22/h5-8,15H,3-4,9-13H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyJWWQOPYQTIEQSJ-UHFFFAOYSA-N
XLogP1.55
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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
1,1-dioxo-N-(4-pyrrolidin-1-ylphenyl)thiolan-3-amine
CID 55025310
2,2-dimethyl-N-(4-methylphenyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108967489
(3R)-1,1-dioxo-N-(4-piperidin-1-ylphenyl)thiolane-3-carboxamide
CID 40952898
N-(1,1-dioxothiolan-3-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109026393
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 51199480
N-(4-cyanophenyl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108969922
3-amino-2,2-dimethyl-N-(4-pyrrolidin-1-ylphenyl)-3-sulfanylidenepropanamide
CID 63180115
N-(1,1-dioxothiolan-3-yl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide
CID 108964648
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-4-pyrrolidin-1-ylbenzamide
CID 110406991
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 42335959
N-(4-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-2,2-dimethylpropanediamide
CID 108964666

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide (CID 108964695) is N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide is CC(C)(C(=O)Nc1ccc(N2CCCC2)cc1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide?
The InChIKey is JWWQOPYQTIEQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-19(2,18(24)21-15-9-12-27(25,26)13-15)17(23)20-14-5-7-16(8-6-14)22-10-3-4-11-22/h5-8,15H,3-4,9-13H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide?
N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide has a molecular weight of 393.51 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide is sourced from PubChem (CID 108964695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).