N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-pyrazol-1-ylphenyl)acetamide

C20H28N4O3S — CID 78884064

IUPACN-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-pyrazol-1-ylphenyl)acetamide
SMILESCN(C)CCCN(C(=O)Cc1ccc(-n2cccn2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N4O3S/c1-22(2)11-4-12-23(19-9-14-28(26,27)16-19)20(25)15-17-5-7-18(8-6-17)24-13-3-10-21-24/h3,5-8,10,13,19H,4,9,11-12,14-16H2,1-2H3
InChIKeyUWVSGTFZJGJTAY-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.38
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-pyrazol-1-ylphenyl)acetamide

N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-pyrazol-1-ylphenyl)acetamide (PubChem CID 78884064) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-pyrazol-1-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-pyrazol-1-ylphenyl)acetamide
PubChem CID78884064
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-pyrazol-1-ylphenyl)acetamide
SMILESCN(C)CCCN(C(=O)Cc1ccc(-n2cccn2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N4O3S/c1-22(2)11-4-12-23(19-9-14-28(26,27)16-19)20(25)15-17-5-7-18(8-6-17)24-13-3-10-21-24/h3,5-8,10,13,19H,4,9,11-12,14-16H2,1-2H3
InChIKeyUWVSGTFZJGJTAY-UHFFFAOYSA-N
XLogP1.38
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide
CID 78798903
1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 95152415
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-1-phenyltriazole-4-carboxamide
CID 78859501
methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate
CID 39884758
methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 39884789
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 78837683
N-(1,1-dioxothiolan-3-yl)-2-[4-(2-methylpropyl)phenyl]-N-propylacetamide
CID 55395330
N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide
CID 78789041
N-(azepan-4-yl)-N-methyl-2-(4-pyrazol-1-ylphenyl)acetamide
CID 154863649
N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide
CID 51949005
2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 78824875
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 18152365

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-pyrazol-1-ylphenyl)acetamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-pyrazol-1-ylphenyl)acetamide (CID 78884064) is N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-pyrazol-1-ylphenyl)acetamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-pyrazol-1-ylphenyl)acetamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-pyrazol-1-ylphenyl)acetamide is CN(C)CCCN(C(=O)Cc1ccc(-n2cccn2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-pyrazol-1-ylphenyl)acetamide?
The InChIKey is UWVSGTFZJGJTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-22(2)11-4-12-23(19-9-14-28(26,27)16-19)20(25)15-17-5-7-18(8-6-17)24-13-3-10-21-24/h3,5-8,10,13,19H,4,9,11-12,14-16H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-pyrazol-1-ylphenyl)acetamide?
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-pyrazol-1-ylphenyl)acetamide has a molecular weight of 404.54 g/mol, XLogP of 1.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-pyrazol-1-ylphenyl)acetamide is sourced from PubChem (CID 78884064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).