N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide

C19H27N3O4S — CID 109046113

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide
SMILESCCN(C(=O)c1ccc(C(=O)N2CCN(C)CC2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27N3O4S/c1-3-22(17-8-13-27(25,26)14-17)19(24)16-6-4-15(5-7-16)18(23)21-11-9-20(2)10-12-21/h4-7,17H,3,8-14H2,1-2H3
InChIKeyFBWATAUGMWYFTA-UHFFFAOYSA-N
MW393.51 g/mol
LogP0.72
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide (PubChem CID 109046113) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide
PubChem CID109046113
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide
SMILESCCN(C(=O)c1ccc(C(=O)N2CCN(C)CC2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H27N3O4S/c1-3-22(17-8-13-27(25,26)14-17)19(24)16-6-4-15(5-7-16)18(23)21-11-9-20(2)10-12-21/h4-7,17H,3,8-14H2,1-2H3
InChIKeyFBWATAUGMWYFTA-UHFFFAOYSA-N
XLogP0.72
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051668
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide
CID 110697481
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(ethylsulfanylmethyl)benzamide
CID 60529187
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide
CID 41076534
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylnaphthalene-2-carboxamide
CID 9245593
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-methylpiperidine-1-carbonyl)benzamide
CID 109044887
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(morpholine-4-carbonyl)pyridine-2-carboxamide
CID 109082837
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(morpholine-4-carbonyl)pyridine-2-carboxamide
CID 109096016
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766519
1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 125153525
3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide
CID 61112481

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide (CID 109046113) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide is CCN(C(=O)c1ccc(C(=O)N2CCN(C)CC2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide?
The InChIKey is FBWATAUGMWYFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-3-22(17-8-13-27(25,26)14-17)19(24)16-6-4-15(5-7-16)18(23)21-11-9-20(2)10-12-21/h4-7,17H,3,8-14H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide has a molecular weight of 393.51 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 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-4-(4-methylpiperazine-1-carbonyl)benzamide is sourced from PubChem (CID 109046113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).