N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide

C23H34N3O2S+ — CID 7086621

IUPACN-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@H](C)NC(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C23H33N3O2S/c1-17(24-22(27)23(2,3)4)21(20-7-6-16-29-20)26-14-12-25(13-15-26)18-8-10-19(28-5)11-9-18/h6-11,16-17,21H,12-15H2,1-5H3,(H,24,27)/p+1/t17-,21-/m0/s1
InChIKeyHBALENVETKAKHR-UWJYYQICSA-O
MW416.61 g/mol
LogP2.75
Rot. Bonds6

About N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide

N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide (PubChem CID 7086621) has the molecular formula C23H34N3O2S+ and a molecular weight of 416.61 g/mol. Its IUPAC name is N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide
PubChem CID7086621
Molecular FormulaC23H34N3O2S+
Molecular Weight416.61 g/mol
Exact Mass416.24
IUPAC NameN-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@H](C)NC(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C23H33N3O2S/c1-17(24-22(27)23(2,3)4)21(20-7-6-16-29-20)26-14-12-25(13-15-26)18-8-10-19(28-5)11-9-18/h6-11,16-17,21H,12-15H2,1-5H3,(H,24,27)/p+1/t17-,21-/m0/s1
InChIKeyHBALENVETKAKHR-UWJYYQICSA-O
XLogP2.75
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]methanesulfonamide
CID 7086696
N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7086544
N-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086497
N-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 7110811
N-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7086661
[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium
CID 9161324
(2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461849
4-methoxy-N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 41144088
N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086681
N-[(1R,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]methanesulfonamide
CID 7086699
N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]methanesulfonamide
CID 7086695
N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]pyridine-4-carboxamide
CID 20866514

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide (CID 7086621) is N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide is COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@H](C)NC(=O)C(C)(C)C)CC2)cc1.
What is the InChIKey of N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide?
The InChIKey is HBALENVETKAKHR-UWJYYQICSA-O. The full InChI is InChI=1S/C23H33N3O2S/c1-17(24-22(27)23(2,3)4)21(20-7-6-16-29-20)26-14-12-25(13-15-26)18-8-10-19(28-5)11-9-18/h6-11,16-17,21H,12-15H2,1-5H3,(H,24,27)/p+1/t17-,21-/m0/s1.
What are the key properties of N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide?
N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 416.61 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 7086621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).