N-(2-chlorophenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide

C21H27ClN3O2S+ — CID 9372163

IUPACN-(2-chlorophenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide
SMILESCCCc1cc(C(=O)N2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)sc1C
InChIInChI=1S/C21H26ClN3O2S/c1-3-6-16-13-19(28-15(16)2)21(27)25-11-9-24(10-12-25)14-20(26)23-18-8-5-4-7-17(18)22/h4-5,7-8,13H,3,6,9-12,14H2,1-2H3,(H,23,26)/p+1
InChIKeyHOPPRIBYBHBLHW-UHFFFAOYSA-O
MW420.99 g/mol
LogP2.64
Rot. Bonds6

About N-(2-chlorophenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide

N-(2-chlorophenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 9372163) has the molecular formula C21H27ClN3O2S+ and a molecular weight of 420.99 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide
PubChem CID9372163
Molecular FormulaC21H27ClN3O2S+
Molecular Weight420.99 g/mol
Exact Mass420.15
IUPAC NameN-(2-chlorophenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide
SMILESCCCc1cc(C(=O)N2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)sc1C
InChIInChI=1S/C21H26ClN3O2S/c1-3-6-16-13-19(28-15(16)2)21(27)25-11-9-24(10-12-25)14-20(26)23-18-8-5-4-7-17(18)22/h4-5,7-8,13H,3,6,9-12,14H2,1-2H3,(H,23,26)/p+1
InChIKeyHOPPRIBYBHBLHW-UHFFFAOYSA-O
XLogP2.64
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-ethylphenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9370219
N-(2-chlorophenyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9020631
2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
CID 9020685
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022344
N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9020805
N-(2-chlorophenyl)-2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434312
N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9020657
2-[4-(3,4-dimethylbenzoyl)piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022256
N-(2-chlorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-ium-1-yl]acetamide
CID 9020769
2-[[2-(4-acetylpiperazin-1-ium-1-yl)acetyl]amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 9033863
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9434244
N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214651

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide (CID 9372163) is N-(2-chlorophenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide is CCCc1cc(C(=O)N2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)sc1C.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is HOPPRIBYBHBLHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26ClN3O2S/c1-3-6-16-13-19(28-15(16)2)21(27)25-11-9-24(10-12-25)14-20(26)23-18-8-5-4-7-17(18)22/h4-5,7-8,13H,3,6,9-12,14H2,1-2H3,(H,23,26)/p+1.
What are the key properties of N-(2-chlorophenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide?
N-(2-chlorophenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 420.99 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9372163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).