N-[4-[(4-acetylpiperazin-1-yl)methyl]-3-chlorothiophen-2-yl]-N-(3-chlorophenyl)formamide

C18H19Cl2N3O2S — CID 174408003

IUPACN-[4-[(4-acetylpiperazin-1-yl)methyl]-3-chlorothiophen-2-yl]-N-(3-chlorophenyl)formamide
SMILESCC(=O)N1CCN(Cc2csc(N(C=O)c3cccc(Cl)c3)c2Cl)CC1
InChIInChI=1S/C18H19Cl2N3O2S/c1-13(25)22-7-5-21(6-8-22)10-14-11-26-18(17(14)20)23(12-24)16-4-2-3-15(19)9-16/h2-4,9,11-12H,5-8,10H2,1H3
InChIKeyLJBIWIBWRQDHOQ-UHFFFAOYSA-N
MW412.34 g/mol
LogP4.01
Rot. Bonds5

About N-[4-[(4-acetylpiperazin-1-yl)methyl]-3-chlorothiophen-2-yl]-N-(3-chlorophenyl)formamide

N-[4-[(4-acetylpiperazin-1-yl)methyl]-3-chlorothiophen-2-yl]-N-(3-chlorophenyl)formamide (PubChem CID 174408003) has the molecular formula C18H19Cl2N3O2S and a molecular weight of 412.34 g/mol. Its IUPAC name is N-[4-[(4-acetylpiperazin-1-yl)methyl]-3-chlorothiophen-2-yl]-N-(3-chlorophenyl)formamide.

Molecular Properties

Compound NameN-[4-[(4-acetylpiperazin-1-yl)methyl]-3-chlorothiophen-2-yl]-N-(3-chlorophenyl)formamide
PubChem CID174408003
Molecular FormulaC18H19Cl2N3O2S
Molecular Weight412.34 g/mol
Exact Mass411.06
IUPAC NameN-[4-[(4-acetylpiperazin-1-yl)methyl]-3-chlorothiophen-2-yl]-N-(3-chlorophenyl)formamide
SMILESCC(=O)N1CCN(Cc2csc(N(C=O)c3cccc(Cl)c3)c2Cl)CC1
InChIInChI=1S/C18H19Cl2N3O2S/c1-13(25)22-7-5-21(6-8-22)10-14-11-26-18(17(14)20)23(12-24)16-4-2-3-15(19)9-16/h2-4,9,11-12H,5-8,10H2,1H3
InChIKeyLJBIWIBWRQDHOQ-UHFFFAOYSA-N
XLogP4.01
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone
CID 163356375
2-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 8904150
1-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 20754491
1-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]ethanone
CID 30981259
2-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119832630
N-[3-[[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]methyl]phenyl]-N-(4-fluorophenyl)formamide
CID 122421179
1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 756967
1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957
1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 43509104
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
1-(4-acetylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 108996168
(4-chloro-1H-pyrrol-2-yl)-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 86903667

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-acetylpiperazin-1-yl)methyl]-3-chlorothiophen-2-yl]-N-(3-chlorophenyl)formamide?
The IUPAC name of N-[4-[(4-acetylpiperazin-1-yl)methyl]-3-chlorothiophen-2-yl]-N-(3-chlorophenyl)formamide (CID 174408003) is N-[4-[(4-acetylpiperazin-1-yl)methyl]-3-chlorothiophen-2-yl]-N-(3-chlorophenyl)formamide.
What is the SMILES notation for N-[4-[(4-acetylpiperazin-1-yl)methyl]-3-chlorothiophen-2-yl]-N-(3-chlorophenyl)formamide?
The canonical SMILES for N-[4-[(4-acetylpiperazin-1-yl)methyl]-3-chlorothiophen-2-yl]-N-(3-chlorophenyl)formamide is CC(=O)N1CCN(Cc2csc(N(C=O)c3cccc(Cl)c3)c2Cl)CC1.
What is the InChIKey of N-[4-[(4-acetylpiperazin-1-yl)methyl]-3-chlorothiophen-2-yl]-N-(3-chlorophenyl)formamide?
The InChIKey is LJBIWIBWRQDHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2S/c1-13(25)22-7-5-21(6-8-22)10-14-11-26-18(17(14)20)23(12-24)16-4-2-3-15(19)9-16/h2-4,9,11-12H,5-8,10H2,1H3.
What are the key properties of N-[4-[(4-acetylpiperazin-1-yl)methyl]-3-chlorothiophen-2-yl]-N-(3-chlorophenyl)formamide?
N-[4-[(4-acetylpiperazin-1-yl)methyl]-3-chlorothiophen-2-yl]-N-(3-chlorophenyl)formamide has a molecular weight of 412.34 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-acetylpiperazin-1-yl)methyl]-3-chlorothiophen-2-yl]-N-(3-chlorophenyl)formamide is sourced from PubChem (CID 174408003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).