(2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide

C18H23Cl2N3OS+2 — CID 8720728

IUPAC(2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1cc(Cl)ccc1Cl)[NH+]1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C18H21Cl2N3OS/c1-13(18(24)21-17-11-14(19)4-5-16(17)20)23-8-6-22(7-9-23)12-15-3-2-10-25-15/h2-5,10-11,13H,6-9,12H2,1H3,(H,21,24)/p+2/t13-/m1/s1
InChIKeyASXIAEXKLUHBBX-CYBMUJFWSA-P
MW400.38 g/mol
LogP1.37
Rot. Bonds5

About (2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide

(2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide (PubChem CID 8720728) has the molecular formula C18H23Cl2N3OS+2 and a molecular weight of 400.38 g/mol. Its IUPAC name is (2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
PubChem CID8720728
Molecular FormulaC18H23Cl2N3OS+2
Molecular Weight400.38 g/mol
Exact Mass399.09
IUPAC Name(2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1cc(Cl)ccc1Cl)[NH+]1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C18H21Cl2N3OS/c1-13(18(24)21-17-11-14(19)4-5-16(17)20)23-8-6-22(7-9-23)12-15-3-2-10-25-15/h2-5,10-11,13H,6-9,12H2,1H3,(H,21,24)/p+2/t13-/m1/s1
InChIKeyASXIAEXKLUHBBX-CYBMUJFWSA-P
XLogP1.37
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(2,5-dichlorophenyl)-2-(4-propylpiperazine-1,4-diium-1-yl)propanamide
CID 7986990
(2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 8720804
(2R)-N-(2-phenylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 8720724
(2R)-N-(2,5-dichlorophenyl)-2-[methyl(thiophen-2-ylmethyl)amino]propanamide
CID 8516902
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718441
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258411
(2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2690470
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266129
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
CID 9389795
(2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9043528
(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide
CID 9261886
(2S)-2-bromo-N-(2,5-dichlorophenyl)propanamide
CID 94831435

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide (CID 8720728) is (2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide is C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)[NH+]1CC[NH+](Cc2cccs2)CC1.
What is the InChIKey of (2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is ASXIAEXKLUHBBX-CYBMUJFWSA-P. The full InChI is InChI=1S/C18H21Cl2N3OS/c1-13(18(24)21-17-11-14(19)4-5-16(17)20)23-8-6-22(7-9-23)12-15-3-2-10-25-15/h2-5,10-11,13H,6-9,12H2,1H3,(H,21,24)/p+2/t13-/m1/s1.
What are the key properties of (2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide?
(2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 400.38 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 8720728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).