N-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide

C21H28N3O2S+ — CID 9109526

IUPACN-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide
SMILESCC(C)c1ccc(C[NH+]2CCN(C(=O)CNC(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C21H27N3O2S/c1-16(2)18-7-5-17(6-8-18)15-23-9-11-24(12-10-23)20(25)14-22-21(26)19-4-3-13-27-19/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,22,26)/p+1
InChIKeyHYSLYLXRSWPRGD-UHFFFAOYSA-O
MW386.54 g/mol
LogP1.53
Rot. Bonds6

About N-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide

N-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide (PubChem CID 9109526) has the molecular formula C21H28N3O2S+ and a molecular weight of 386.54 g/mol. Its IUPAC name is N-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide
PubChem CID9109526
Molecular FormulaC21H28N3O2S+
Molecular Weight386.54 g/mol
Exact Mass386.19
IUPAC NameN-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide
SMILESCC(C)c1ccc(C[NH+]2CCN(C(=O)CNC(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C21H27N3O2S/c1-16(2)18-7-5-17(6-8-18)15-23-9-11-24(12-10-23)20(25)14-22-21(26)19-4-3-13-27-19/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,22,26)/p+1
InChIKeyHYSLYLXRSWPRGD-UHFFFAOYSA-O
XLogP1.53
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide
CID 9180837
[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4744215
N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 9226653
ethyl 4-[2-(thiophene-2-carbonylamino)acetyl]piperazine-1-carboxylate
CID 2622962
N-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 18153023
N-[2-[[2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 112795550
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 43390914
2-chloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
CID 9226247
3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 63146495
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide
CID 2106254
N-[2-oxo-2-[(2R)-2-propan-2-ylthiomorpholin-4-yl]ethyl]thiophene-2-carboxamide
CID 124607970
N-[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide
CID 4230629

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide (CID 9109526) is N-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide is CC(C)c1ccc(C[NH+]2CCN(C(=O)CNC(=O)c3cccs3)CC2)cc1.
What is the InChIKey of N-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is HYSLYLXRSWPRGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O2S/c1-16(2)18-7-5-17(6-8-18)15-23-9-11-24(12-10-23)20(25)14-22-21(26)19-4-3-13-27-19/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,22,26)/p+1.
What are the key properties of N-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide?
N-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 386.54 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 9109526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).