N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide

C22H27N3OS2+2 — CID 8834872

IUPACN-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2cccs2)CC1)N[C@H](c1ccccc1)c1cccs1
InChIInChI=1S/C22H25N3OS2/c26-21(17-25-12-10-24(11-13-25)16-19-8-4-14-27-19)23-22(20-9-5-15-28-20)18-6-2-1-3-7-18/h1-9,14-15,22H,10-13,16-17H2,(H,23,26)/p+2/t22-/m1/s1
InChIKeyPOBMWPHTKYLTJM-JOCHJYFZSA-P
MW413.61 g/mol
LogP1.00
Rot. Bonds7

About N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide

N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8834872) has the molecular formula C22H27N3OS2+2 and a molecular weight of 413.61 g/mol. Its IUPAC name is N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
PubChem CID8834872
Molecular FormulaC22H27N3OS2+2
Molecular Weight413.61 g/mol
Exact Mass413.16
IUPAC NameN-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2cccs2)CC1)N[C@H](c1ccccc1)c1cccs1
InChIInChI=1S/C22H25N3OS2/c26-21(17-25-12-10-24(11-13-25)16-19-8-4-14-27-19)23-22(20-9-5-15-28-20)18-6-2-1-3-7-18/h1-9,14-15,22H,10-13,16-17H2,(H,23,26)/p+2/t22-/m1/s1
InChIKeyPOBMWPHTKYLTJM-JOCHJYFZSA-P
XLogP1.00
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-4-carboxamide
CID 8557506
N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8720462
2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8549244
2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8680042
N-[(S)-phenyl(thiophen-2-yl)methyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 8866543
(3S)-1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-3-carboxamide
CID 8546477
N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655781
N-benzhydryl-2-thiophen-2-ylacetamide
CID 785978
N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11929318
2-phenoxy-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8820676
2-cyclohexyl-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 46565052
N-(4-acetylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8720588

Frequently Asked Questions

What is the IUPAC name of N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide (CID 8834872) is N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide is O=C(C[NH+]1CC[NH+](Cc2cccs2)CC1)N[C@H](c1ccccc1)c1cccs1.
What is the InChIKey of N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is POBMWPHTKYLTJM-JOCHJYFZSA-P. The full InChI is InChI=1S/C22H25N3OS2/c26-21(17-25-12-10-24(11-13-25)16-19-8-4-14-27-19)23-22(20-9-5-15-28-20)18-6-2-1-3-7-18/h1-9,14-15,22H,10-13,16-17H2,(H,23,26)/p+2/t22-/m1/s1.
What are the key properties of N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide?
N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 413.61 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8834872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).