(2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide

C22H33N3O2S+2 — CID 8997725

IUPAC(2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+]([C@H](C)C(=O)NCCc2cccs2)CC1
InChIInChI=1S/C22H31N3O2S/c1-17-6-7-21(27-3)19(15-17)16-24-10-12-25(13-11-24)18(2)22(26)23-9-8-20-5-4-14-28-20/h4-7,14-15,18H,8-13,16H2,1-3H3,(H,23,26)/p+2/t18-/m1/s1
InChIKeyPCPHPOBBHPTDSA-GOSISDBHSA-P
MW403.59 g/mol
LogP0.10
Rot. Bonds8

About (2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide

(2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide (PubChem CID 8997725) has the molecular formula C22H33N3O2S+2 and a molecular weight of 403.59 g/mol. Its IUPAC name is (2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
PubChem CID8997725
Molecular FormulaC22H33N3O2S+2
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC Name(2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+]([C@H](C)C(=O)NCCc2cccs2)CC1
InChIInChI=1S/C22H31N3O2S/c1-17-6-7-21(27-3)19(15-17)16-24-10-12-25(13-11-24)18(2)22(26)23-9-8-20-5-4-14-28-20/h4-7,14-15,18H,8-13,16H2,1-3H3,(H,23,26)/p+2/t18-/m1/s1
InChIKeyPCPHPOBBHPTDSA-GOSISDBHSA-P
XLogP0.10
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9043528
(2R)-N-(2-methoxyphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 8720804
(2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 31716394
(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9028505
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propan-1-one
CID 8997420
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9275219
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9036914
1-(2-methoxy-5-methylphenyl)-3-thiophen-2-ylpropan-2-one
CID 55078933
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8997911
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
CID 9436301
N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997867
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 9444442

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The IUPAC name of (2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide (CID 8997725) is (2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The canonical SMILES for (2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide is COc1ccc(C)cc1C[NH+]1CC[NH+]([C@H](C)C(=O)NCCc2cccs2)CC1.
What is the InChIKey of (2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The InChIKey is PCPHPOBBHPTDSA-GOSISDBHSA-P. The full InChI is InChI=1S/C22H31N3O2S/c1-17-6-7-21(27-3)19(15-17)16-24-10-12-25(13-11-24)18(2)22(26)23-9-8-20-5-4-14-28-20/h4-7,14-15,18H,8-13,16H2,1-3H3,(H,23,26)/p+2/t18-/m1/s1.
What are the key properties of (2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
(2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide has a molecular weight of 403.59 g/mol, XLogP of 0.10, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide is sourced from PubChem (CID 8997725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).