4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide

C23H29N3O2S — CID 17175938

IUPAC4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C23H29N3O2S/c1-2-3-7-18-28-21-12-10-19(11-13-21)22(27)24-23(29)26-16-14-25(15-17-26)20-8-5-4-6-9-20/h4-6,8-13H,2-3,7,14-18H2,1H3,(H,24,27,29)
InChIKeyKUVQUGDUPCRRIU-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.09
Rot. Bonds7

About 4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide

4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide (PubChem CID 17175938) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide
PubChem CID17175938
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C23H29N3O2S/c1-2-3-7-18-28-21-12-10-19(11-13-21)22(27)24-23(29)26-16-14-25(15-17-26)20-8-5-4-6-9-20/h4-6,8-13H,2-3,7,14-18H2,1H3,(H,24,27,29)
InChIKeyKUVQUGDUPCRRIU-UHFFFAOYSA-N
XLogP4.09
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-heptoxy-N-(morpholine-4-carbothioyl)benzamide
CID 4950894
N-(azepane-1-carbothioyl)-4-heptoxybenzamide
CID 4950908
4-butoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 7923150
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide
CID 54788390
N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
CID 4953016
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
4-butoxy-N-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]benzamide
CID 8714615
N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide
CID 4956874
4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4948914
ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231062
4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 4502378
4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 2958249

Frequently Asked Questions

What is the IUPAC name of 4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide?
The IUPAC name of 4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide (CID 17175938) is 4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide.
What is the SMILES notation for 4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide?
The canonical SMILES for 4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide is CCCCCOc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide?
The InChIKey is KUVQUGDUPCRRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-2-3-7-18-28-21-12-10-19(11-13-21)22(27)24-23(29)26-16-14-25(15-17-26)20-8-5-4-6-9-20/h4-6,8-13H,2-3,7,14-18H2,1H3,(H,24,27,29).
What are the key properties of 4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide?
4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide has a molecular weight of 411.57 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide is sourced from PubChem (CID 17175938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).