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

C21H30N3O2S+ — CID 7086661

IUPACN-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
SMILESCCC(=O)N[C@H](C)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C21H29N3O2S/c1-4-20(25)22-16(2)21(19-10-7-15-27-19)24-13-11-23(12-14-24)17-8-5-6-9-18(17)26-3/h5-10,15-16,21H,4,11-14H2,1-3H3,(H,22,25)/p+1/t16-,21-/m1/s1
InChIKeyWNUHFYDYCLADRY-IIBYNOLFSA-O
MW388.56 g/mol
LogP2.12
Rot. Bonds7

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

N-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide (PubChem CID 7086661) has the molecular formula C21H30N3O2S+ and a molecular weight of 388.56 g/mol. Its IUPAC name is N-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
PubChem CID7086661
Molecular FormulaC21H30N3O2S+
Molecular Weight388.56 g/mol
Exact Mass388.21
IUPAC NameN-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
SMILESCCC(=O)N[C@H](C)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C21H29N3O2S/c1-4-20(25)22-16(2)21(19-10-7-15-27-19)24-13-11-23(12-14-24)17-8-5-6-9-18(17)26-3/h5-10,15-16,21H,4,11-14H2,1-3H3,(H,22,25)/p+1/t16-,21-/m1/s1
InChIKeyWNUHFYDYCLADRY-IIBYNOLFSA-O
XLogP2.12
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086681
N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7086544
N-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086518
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 8687425
2-(3,4-dimethoxyphenyl)-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]acetamide
CID 28821534
N-[(1R,2S)-1-(4-phenylpiperazin-1-ium-1-yl)-1-thiophen-2-ylpropan-2-yl]cyclopropanecarboxamide
CID 7086497
N-[(1S,2S)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 7086621
(2R)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9249294
N-[2-(diethylamino)ethyl]-N'-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821456
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
N-[(1S,2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]methanesulfonamide
CID 7086696

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide?
The IUPAC name of N-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide (CID 7086661) is N-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide.
What is the SMILES notation for N-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide?
The canonical SMILES for N-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide is CCC(=O)N[C@H](C)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2OC)CC1.
What is the InChIKey of N-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide?
The InChIKey is WNUHFYDYCLADRY-IIBYNOLFSA-O. The full InChI is InChI=1S/C21H29N3O2S/c1-4-20(25)22-16(2)21(19-10-7-15-27-19)24-13-11-23(12-14-24)17-8-5-6-9-18(17)26-3/h5-10,15-16,21H,4,11-14H2,1-3H3,(H,22,25)/p+1/t16-,21-/m1/s1.
What are the key properties of N-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide?
N-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide has a molecular weight of 388.56 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-[(1R,2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-thiophen-2-ylpropan-2-yl]propanamide is sourced from PubChem (CID 7086661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).