1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one

C18H33N3O4S — CID 110617966

IUPAC1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one
SMILESCCN(CC)CCC(=O)N1CCN(C(=O)CCC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H33N3O4S/c1-3-19(4-2)9-7-18(23)21-12-10-20(11-13-21)17(22)6-5-16-8-14-26(24,25)15-16/h16H,3-15H2,1-2H3
InChIKeyVQGBHRQUYOUMIY-UHFFFAOYSA-N
MW387.55 g/mol
LogP0.60
Rot. Bonds8

About 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one

1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one (PubChem CID 110617966) has the molecular formula C18H33N3O4S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one
PubChem CID110617966
Molecular FormulaC18H33N3O4S
Molecular Weight387.55 g/mol
Exact Mass387.22
IUPAC Name1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one
SMILESCCN(CC)CCC(=O)N1CCN(C(=O)CCC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H33N3O4S/c1-3-19(4-2)9-7-18(23)21-12-10-20(11-13-21)17(22)6-5-16-8-14-26(24,25)15-16/h16H,3-15H2,1-2H3
InChIKeyVQGBHRQUYOUMIY-UHFFFAOYSA-N
XLogP0.60
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one with MolForge

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Related Compounds

tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate
CID 110312089
3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-piperidin-1-ylpropan-1-one
CID 109013810
1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
CID 109026751
3-(1,1-dioxothiolan-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 110300510
4-[3-(diethylamino)propanoyl]-N-propylpiperazine-1-carboxamide
CID 110422402
3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid
CID 62217837
3-(1,1-dioxothiolan-3-yl)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]propan-1-one
CID 110617347
2-cyclopentyl-1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]propan-1-one
CID 110423178
3-(1,1-dioxothiolan-3-yl)-N-methoxypropanamide
CID 110421169
1-(4-aminopiperidin-1-yl)-3-[butyl(ethyl)amino]propan-1-one
CID 82042195
N-[3-(dimethylamino)propyl]-3-(1,1-dioxothiolan-3-yl)propanamide
CID 110300491
3-[(1,1-dioxothiolan-3-yl)-propylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980404

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one?
The IUPAC name of 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one (CID 110617966) is 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one?
The canonical SMILES for 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one is CCN(CC)CCC(=O)N1CCN(C(=O)CCC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one?
The InChIKey is VQGBHRQUYOUMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O4S/c1-3-19(4-2)9-7-18(23)21-12-10-20(11-13-21)17(22)6-5-16-8-14-26(24,25)15-16/h16H,3-15H2,1-2H3.
What are the key properties of 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one?
1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one has a molecular weight of 387.55 g/mol, XLogP of 0.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(1,1-dioxothiolan-3-yl)propan-1-one is sourced from PubChem (CID 110617966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).