2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide

C19H26ClN3OS+2 — CID 9262117

IUPAC2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1)c1ccccc1
InChIInChI=1S/C19H24ClN3OS/c1-15(16-5-3-2-4-6-16)21-19(24)14-23-11-9-22(10-12-23)13-17-7-8-18(20)25-17/h2-8,15H,9-14H2,1H3,(H,21,24)/p+2/t15-/m1/s1
InChIKeyRCNMXQAILKWHNR-OAHLLOKOSA-P
MW379.96 g/mol
LogP0.56
Rot. Bonds6

About 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide

2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 9262117) has the molecular formula C19H26ClN3OS+2 and a molecular weight of 379.96 g/mol. Its IUPAC name is 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID9262117
Molecular FormulaC19H26ClN3OS+2
Molecular Weight379.96 g/mol
Exact Mass379.15
IUPAC Name2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1)c1ccccc1
InChIInChI=1S/C19H24ClN3OS/c1-15(16-5-3-2-4-6-16)21-19(24)14-23-11-9-22(10-12-23)13-17-7-8-18(20)25-17/h2-8,15H,9-14H2,1H3,(H,21,24)/p+2/t15-/m1/s1
InChIKeyRCNMXQAILKWHNR-OAHLLOKOSA-P
XLogP0.56
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.96
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide with MolForge

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Related Compounds

N-benzyl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9262090
N-(2-acetylphenyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9262263
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 9294268
(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9348840
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9260199
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8721048
4-(5-chlorothiophen-2-yl)-4-oxo-N-(1-phenylethyl)butanamide
CID 46652279
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 8902485
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9261814
ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
CID 9262167
(2R)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 9317238
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9391491

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 9262117) is 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1)c1ccccc1.
What is the InChIKey of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is RCNMXQAILKWHNR-OAHLLOKOSA-P. The full InChI is InChI=1S/C19H24ClN3OS/c1-15(16-5-3-2-4-6-16)21-19(24)14-23-11-9-22(10-12-23)13-17-7-8-18(20)25-17/h2-8,15H,9-14H2,1H3,(H,21,24)/p+2/t15-/m1/s1.
What are the key properties of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide?
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 379.96 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 9262117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).