N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide

C20H28N4O2S — CID 54788390

IUPACN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C20H28N4O2S/c1-2-3-4-16-26-18-8-6-17(7-9-18)19(25)22-20(27)24-14-12-23(13-15-24)11-5-10-21/h6-9H,2-5,11-16H2,1H3,(H,22,25,27)
InChIKeyJBAGZEPCBLQCCG-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.80
Rot. Bonds8

About N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide

N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide (PubChem CID 54788390) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide
PubChem CID54788390
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC NameN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C20H28N4O2S/c1-2-3-4-16-26-18-8-6-17(7-9-18)19(25)22-20(27)24-14-12-23(13-15-24)11-5-10-21/h6-9H,2-5,11-16H2,1H3,(H,22,25,27)
InChIKeyJBAGZEPCBLQCCG-UHFFFAOYSA-N
XLogP2.80
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide
CID 54788365
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide
CID 54788357
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 54788282
N-(azepane-1-carbothioyl)-4-heptoxybenzamide
CID 4950908
4-heptoxy-N-(morpholine-4-carbothioyl)benzamide
CID 4950894
4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide
CID 17175938
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide
CID 54788326
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide
CID 54788266
4-butoxy-N-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]benzamide
CID 8714615
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methylpropoxy)benzamide
CID 54788393
3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide
CID 54788356
4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4948914

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide?
The IUPAC name of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide (CID 54788390) is N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide.
What is the SMILES notation for N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide?
The canonical SMILES for N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)NC(=S)N2CCN(CCC#N)CC2)cc1.
What is the InChIKey of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide?
The InChIKey is JBAGZEPCBLQCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-2-3-4-16-26-18-8-6-17(7-9-18)19(25)22-20(27)24-14-12-23(13-15-24)11-5-10-21/h6-9H,2-5,11-16H2,1H3,(H,22,25,27).
What are the key properties of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide?
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide has a molecular weight of 388.54 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide is sourced from PubChem (CID 54788390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).