(5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone

C17H20ClN2OS+ — CID 8642179

IUPAC(5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCc1ccccc1C[NH+]1CCN(C(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C17H19ClN2OS/c1-13-4-2-3-5-14(13)12-19-8-10-20(11-9-19)17(21)15-6-7-16(18)22-15/h2-7H,8-12H2,1H3/p+1
InChIKeyFDGYIGZICBIPHP-UHFFFAOYSA-O
MW335.88 g/mol
LogP2.25
Rot. Bonds3

About (5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone

(5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 8642179) has the molecular formula C17H20ClN2OS+ and a molecular weight of 335.88 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID8642179
Molecular FormulaC17H20ClN2OS+
Molecular Weight335.88 g/mol
Exact Mass335.10
IUPAC Name(5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCc1ccccc1C[NH+]1CCN(C(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C17H19ClN2OS/c1-13-4-2-3-5-14(13)12-19-8-10-20(11-9-19)17(21)15-6-7-16(18)22-15/h2-7H,8-12H2,1H3/p+1
InChIKeyFDGYIGZICBIPHP-UHFFFAOYSA-O
XLogP2.25
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9162529
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3685040
(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4742848
1-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 110696424
(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9092139
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728
(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 6958857
(5-chlorothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 25236154
(3-chloro-4,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8641664
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 8641692
1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6943021

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 8642179) is (5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone is Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of (5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is FDGYIGZICBIPHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19ClN2OS/c1-13-4-2-3-5-14(13)12-19-8-10-20(11-9-19)17(21)15-6-7-16(18)22-15/h2-7H,8-12H2,1H3/p+1.
What are the key properties of (5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
(5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 335.88 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 8642179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).