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

C22H30N3O2S+ — CID 7086681

IUPACN-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
SMILESCOc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=O)C2CC2)CC1
InChIInChI=1S/C22H29N3O2S/c1-16(23-22(26)17-9-10-17)21(20-8-5-15-28-20)25-13-11-24(12-14-25)18-6-3-4-7-19(18)27-2/h3-8,15-17,21H,9-14H2,1-2H3,(H,23,26)/p+1/t16-,21+/m1/s1
InChIKeyJZWWXDWWRBHWLE-IERDGZPVSA-O
MW400.57 g/mol
LogP2.12
Rot. Bonds7

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

N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide (PubChem CID 7086681) has the molecular formula C22H30N3O2S+ and a molecular weight of 400.57 g/mol. Its IUPAC name is N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
PubChem CID7086681
Molecular FormulaC22H30N3O2S+
Molecular Weight400.57 g/mol
Exact Mass400.21
IUPAC NameN-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
SMILESCOc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=O)C2CC2)CC1
InChIInChI=1S/C22H29N3O2S/c1-16(23-22(26)17-9-10-17)21(20-8-5-15-28-20)25-13-11-24(12-14-25)18-6-3-4-7-19(18)27-2/h3-8,15-17,21H,9-14H2,1-2H3,(H,23,26)/p+1/t16-,21+/m1/s1
InChIKeyJZWWXDWWRBHWLE-IERDGZPVSA-O
XLogP2.12
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7086661
N-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086518
N-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086497
N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide
CID 7110557
N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7086544
N-[(1S,2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086521
N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 7086621
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 8687425
4-fluoro-N-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 28821525
4-methoxy-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 41144112
(2R)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9249294
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249256

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide (CID 7086681) is N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide is COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=O)C2CC2)CC1.
What is the InChIKey of N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide?
The InChIKey is JZWWXDWWRBHWLE-IERDGZPVSA-O. The full InChI is InChI=1S/C22H29N3O2S/c1-16(23-22(26)17-9-10-17)21(20-8-5-15-28-20)25-13-11-24(12-14-25)18-6-3-4-7-19(18)27-2/h3-8,15-17,21H,9-14H2,1-2H3,(H,23,26)/p+1/t16-,21+/m1/s1.
What are the key properties of N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide?
N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide has a molecular weight of 400.57 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 7086681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).