(2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide

C21H31N3OS+2 — CID 9043528

IUPAC(2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESCc1cccc(C[NH+]2CC[NH+]([C@@H](C)C(=O)NCCc3cccs3)CC2)c1
InChIInChI=1S/C21H29N3OS/c1-17-5-3-6-19(15-17)16-23-10-12-24(13-11-23)18(2)21(25)22-9-8-20-7-4-14-26-20/h3-7,14-15,18H,8-13,16H2,1-2H3,(H,22,25)/p+2/t18-/m0/s1
InChIKeyHHNBVMLVXLMPEY-SFHVURJKSA-P
MW373.57 g/mol
LogP0.09
Rot. Bonds7

About (2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide

(2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide (PubChem CID 9043528) has the molecular formula C21H31N3OS+2 and a molecular weight of 373.57 g/mol. Its IUPAC name is (2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
PubChem CID9043528
Molecular FormulaC21H31N3OS+2
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC Name(2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESCc1cccc(C[NH+]2CC[NH+]([C@@H](C)C(=O)NCCc3cccs3)CC2)c1
InChIInChI=1S/C21H29N3OS/c1-17-5-3-6-19(15-17)16-23-10-12-24(13-11-23)18(2)21(25)22-9-8-20-7-4-14-26-20/h3-7,14-15,18H,8-13,16H2,1-2H3,(H,22,25)/p+2/t18-/m0/s1
InChIKeyHHNBVMLVXLMPEY-SFHVURJKSA-P
XLogP0.09
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 8997725
(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 9396131
(2R)-N-(4-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266234
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9036914
(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9028505
N-[4-[(2R)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanoyl]phenyl]acetamide
CID 9103828
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 9275173
(2R)-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 9266186
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266129
(2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 8720728
1-[(2R)-butan-2-yl]-4-[(3-methylphenyl)methyl]piperazine-1,4-diium
CID 7109033
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350315

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The IUPAC name of (2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide (CID 9043528) is (2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The canonical SMILES for (2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide is Cc1cccc(C[NH+]2CC[NH+]([C@@H](C)C(=O)NCCc3cccs3)CC2)c1.
What is the InChIKey of (2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The InChIKey is HHNBVMLVXLMPEY-SFHVURJKSA-P. The full InChI is InChI=1S/C21H29N3OS/c1-17-5-3-6-19(15-17)16-23-10-12-24(13-11-23)18(2)21(25)22-9-8-20-7-4-14-26-20/h3-7,14-15,18H,8-13,16H2,1-2H3,(H,22,25)/p+2/t18-/m0/s1.
What are the key properties of (2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
(2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide has a molecular weight of 373.57 g/mol, XLogP of 0.09, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide is sourced from PubChem (CID 9043528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).