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N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide

C19H29N3O3S — CID 55714786

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
SMILESCCN1CCN(Cc2ccccc2CNC(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H29N3O3S/c1-2-21-8-10-22(11-9-21)14-17-6-4-3-5-16(17)13-20-19(23)18-7-12-26(24,25)15-18/h3-6,18H,2,7-15H2,1H3,(H,20,23)
InChIKeyHLEUOTZJXYFPCB-UHFFFAOYSA-N
MW379.53 g/mol
LogP0.88
Rot. Bonds6

About N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide

N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 55714786) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID55714786
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC NameN-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
SMILESCCN1CCN(Cc2ccccc2CNC(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H29N3O3S/c1-2-21-8-10-22(11-9-21)14-17-6-4-3-5-16(17)13-20-19(23)18-7-12-26(24,25)15-18/h3-6,18H,2,7-15H2,1H3,(H,20,23)
InChIKeyHLEUOTZJXYFPCB-UHFFFAOYSA-N
XLogP0.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide (CID 55714786) is N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide is CCN1CCN(Cc2ccccc2CNC(=O)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is HLEUOTZJXYFPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-2-21-8-10-22(11-9-21)14-17-6-4-3-5-16(17)13-20-19(23)18-7-12-26(24,25)15-18/h3-6,18H,2,7-15H2,1H3,(H,20,23).
What are the key properties of N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide?
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 55714786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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