N-[6-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-6-oxohexyl]acetamide

C23H30ClN3O2S — CID 39567477

IUPACN-[6-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-6-oxohexyl]acetamide
SMILESCC(=O)NCCCCCC(=O)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1
InChIInChI=1S/C23H30ClN3O2S/c1-18(28)25-12-6-2-3-9-23(29)27-15-13-26(14-16-27)17-19-10-11-22(30-19)20-7-4-5-8-21(20)24/h4-5,7-8,10-11H,2-3,6,9,12-17H2,1H3,(H,25,28)
InChIKeyMEPAMHCIWOMWJX-UHFFFAOYSA-N
MW448.03 g/mol
LogP4.41
Rot. Bonds9

About N-[6-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-6-oxohexyl]acetamide

N-[6-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-6-oxohexyl]acetamide (PubChem CID 39567477) has the molecular formula C23H30ClN3O2S and a molecular weight of 448.03 g/mol. Its IUPAC name is N-[6-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-6-oxohexyl]acetamide.

Molecular Properties

Compound NameN-[6-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-6-oxohexyl]acetamide
PubChem CID39567477
Molecular FormulaC23H30ClN3O2S
Molecular Weight448.03 g/mol
Exact Mass447.17
IUPAC NameN-[6-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-6-oxohexyl]acetamide
SMILESCC(=O)NCCCCCC(=O)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1
InChIInChI=1S/C23H30ClN3O2S/c1-18(28)25-12-6-2-3-9-23(29)27-15-13-26(14-16-27)17-19-10-11-22(30-19)20-7-4-5-8-21(20)24/h4-5,7-8,10-11H,2-3,6,9,12-17H2,1H3,(H,25,28)
InChIKeyMEPAMHCIWOMWJX-UHFFFAOYSA-N
XLogP4.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.03
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-(furan-2-ylmethyl)urea
CID 52710551
(2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 35261539
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-5-hydroxypentan-1-one
CID 79199876
1-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703611
1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036269
1-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 39998635
2-[4-(6-acetamidohexanoyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 39439879
N-[2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 55940485
1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 112814982
[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]urea
CID 9162651
2-[[2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxamide
CID 46568036
7-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42948142

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-6-oxohexyl]acetamide?
The IUPAC name of N-[6-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-6-oxohexyl]acetamide (CID 39567477) is N-[6-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-6-oxohexyl]acetamide.
What is the SMILES notation for N-[6-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-6-oxohexyl]acetamide?
The canonical SMILES for N-[6-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-6-oxohexyl]acetamide is CC(=O)NCCCCCC(=O)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1.
What is the InChIKey of N-[6-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-6-oxohexyl]acetamide?
The InChIKey is MEPAMHCIWOMWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2S/c1-18(28)25-12-6-2-3-9-23(29)27-15-13-26(14-16-27)17-19-10-11-22(30-19)20-7-4-5-8-21(20)24/h4-5,7-8,10-11H,2-3,6,9,12-17H2,1H3,(H,25,28).
What are the key properties of N-[6-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-6-oxohexyl]acetamide?
N-[6-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-6-oxohexyl]acetamide has a molecular weight of 448.03 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-6-oxohexyl]acetamide is sourced from PubChem (CID 39567477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).