(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide

C19H25ClN3OS+ — CID 9028505

IUPAC(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESC[C@@H](C(=O)NCCc1cccs1)[NH+]1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C19H24ClN3OS/c1-15(19(24)21-9-8-16-5-4-14-25-16)22-10-12-23(13-11-22)18-7-3-2-6-17(18)20/h2-7,14-15H,8-13H2,1H3,(H,21,24)/p+1/t15-/m0/s1
InChIKeyUGAVFOHYPIPLNK-HNNXBMFYSA-O
MW378.95 g/mol
LogP1.85
Rot. Bonds6

About (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide

(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide (PubChem CID 9028505) has the molecular formula C19H25ClN3OS+ and a molecular weight of 378.95 g/mol. Its IUPAC name is (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
PubChem CID9028505
Molecular FormulaC19H25ClN3OS+
Molecular Weight378.95 g/mol
Exact Mass378.14
IUPAC Name(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
SMILESC[C@@H](C(=O)NCCc1cccs1)[NH+]1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C19H24ClN3OS/c1-15(19(24)21-9-8-16-5-4-14-25-16)22-10-12-23(13-11-22)18-7-3-2-6-17(18)20/h2-7,14-15H,8-13H2,1H3,(H,21,24)/p+1/t15-/m0/s1
InChIKeyUGAVFOHYPIPLNK-HNNXBMFYSA-O
XLogP1.85
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9036914
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9028497
(2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9444970
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9445018
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9028215
(2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 9459411
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide
CID 9445040
(2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249328
(2S)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9043528
(2S)-2-(2,6-dichlorophenyl)sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
CID 8621528
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8704518
(2R)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 8997725

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The IUPAC name of (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide (CID 9028505) is (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The canonical SMILES for (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide is C[C@@H](C(=O)NCCc1cccs1)[NH+]1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
The InChIKey is UGAVFOHYPIPLNK-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H24ClN3OS/c1-15(19(24)21-9-8-16-5-4-14-25-16)22-10-12-23(13-11-22)18-7-3-2-6-17(18)20/h2-7,14-15H,8-13H2,1H3,(H,21,24)/p+1/t15-/m0/s1.
What are the key properties of (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide?
(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide has a molecular weight of 378.95 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide is sourced from PubChem (CID 9028505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).