(2R)-N-(2-phenylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide

C24H29N3OS+2 — CID 8720724

IUPAC(2R)-N-(2-phenylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1ccccc1-c1ccccc1)[NH+]1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C24H27N3OS/c1-19(27-15-13-26(14-16-27)18-21-10-7-17-29-21)24(28)25-23-12-6-5-11-22(23)20-8-3-2-4-9-20/h2-12,17,19H,13-16,18H2,1H3,(H,25,28)/p+2/t19-/m1/s1
InChIKeyYWDIRYCUEZLZJX-LJQANCHMSA-P
MW407.58 g/mol
LogP1.73
Rot. Bonds6

About (2R)-N-(2-phenylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide

(2R)-N-(2-phenylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide (PubChem CID 8720724) has the molecular formula C24H29N3OS+2 and a molecular weight of 407.58 g/mol. Its IUPAC name is (2R)-N-(2-phenylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-phenylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
PubChem CID8720724
Molecular FormulaC24H29N3OS+2
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name(2R)-N-(2-phenylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1ccccc1-c1ccccc1)[NH+]1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C24H27N3OS/c1-19(27-15-13-26(14-16-27)18-21-10-7-17-29-21)24(28)25-23-12-6-5-11-22(23)20-8-3-2-4-9-20/h2-12,17,19H,13-16,18H2,1H3,(H,25,28)/p+2/t19-/m1/s1
InChIKeyYWDIRYCUEZLZJX-LJQANCHMSA-P
XLogP1.73
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 8720804
(2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 8720728
(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide
CID 8994136
(2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide
CID 8774325
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 2100076
(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide
CID 9261886
(2R)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 7922114
(2R)-N-(2-phenylphenyl)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanamide
CID 9051044
(2R)-N-(2-fluorophenyl)-2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9047010
N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8720462
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 9275173
(2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9043528

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-phenylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2R)-N-(2-phenylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide (CID 8720724) is (2R)-N-(2-phenylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(2-phenylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(2-phenylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide is C[C@H](C(=O)Nc1ccccc1-c1ccccc1)[NH+]1CC[NH+](Cc2cccs2)CC1.
What is the InChIKey of (2R)-N-(2-phenylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is YWDIRYCUEZLZJX-LJQANCHMSA-P. The full InChI is InChI=1S/C24H27N3OS/c1-19(27-15-13-26(14-16-27)18-21-10-7-17-29-21)24(28)25-23-12-6-5-11-22(23)20-8-3-2-4-9-20/h2-12,17,19H,13-16,18H2,1H3,(H,25,28)/p+2/t19-/m1/s1.
What are the key properties of (2R)-N-(2-phenylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
(2R)-N-(2-phenylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 407.58 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-phenylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 8720724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).