3-(oxetane-3-carbonylamino)propyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate

C26H33N3O4S — CID 130453875

IUPAC3-(oxetane-3-carbonylamino)propyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
SMILESCc1ccc(Sc2ccccc2N2CCN(C(=O)OCCCNC(=O)C3COC3)CC2)c(C)c1
InChIInChI=1S/C26H33N3O4S/c1-19-8-9-23(20(2)16-19)34-24-7-4-3-6-22(24)28-11-13-29(14-12-28)26(31)33-15-5-10-27-25(30)21-17-32-18-21/h3-4,6-9,16,21H,5,10-15,17-18H2,1-2H3,(H,27,30)
InChIKeyNJSIUTCRTDKDPN-UHFFFAOYSA-N
MW483.63 g/mol
LogP3.87
Rot. Bonds8

About 3-(oxetane-3-carbonylamino)propyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate

3-(oxetane-3-carbonylamino)propyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate (PubChem CID 130453875) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 3-(oxetane-3-carbonylamino)propyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name3-(oxetane-3-carbonylamino)propyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
PubChem CID130453875
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name3-(oxetane-3-carbonylamino)propyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
SMILESCc1ccc(Sc2ccccc2N2CCN(C(=O)OCCCNC(=O)C3COC3)CC2)c(C)c1
InChIInChI=1S/C26H33N3O4S/c1-19-8-9-23(20(2)16-19)34-24-7-4-3-6-22(24)28-11-13-29(14-12-28)26(31)33-15-5-10-27-25(30)21-17-32-18-21/h3-4,6-9,16,21H,5,10-15,17-18H2,1-2H3,(H,27,30)
InChIKeyNJSIUTCRTDKDPN-UHFFFAOYSA-N
XLogP3.87
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53238819
[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate
CID 130453931
bis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate
CID 130454033
methyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate
CID 130453935
tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53239043
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid
CID 118277120
bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid
CID 172741870
(2S)-2-amino-1-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 130453905
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine
CID 118105441
1-[(4-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
CID 171349248
acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane
CID 145260602
2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
CID 159928623

Frequently Asked Questions

What is the IUPAC name of 3-(oxetane-3-carbonylamino)propyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate?
The IUPAC name of 3-(oxetane-3-carbonylamino)propyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate (CID 130453875) is 3-(oxetane-3-carbonylamino)propyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for 3-(oxetane-3-carbonylamino)propyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate?
The canonical SMILES for 3-(oxetane-3-carbonylamino)propyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate is Cc1ccc(Sc2ccccc2N2CCN(C(=O)OCCCNC(=O)C3COC3)CC2)c(C)c1.
What is the InChIKey of 3-(oxetane-3-carbonylamino)propyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate?
The InChIKey is NJSIUTCRTDKDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-19-8-9-23(20(2)16-19)34-24-7-4-3-6-22(24)28-11-13-29(14-12-28)26(31)33-15-5-10-27-25(30)21-17-32-18-21/h3-4,6-9,16,21H,5,10-15,17-18H2,1-2H3,(H,27,30).
What are the key properties of 3-(oxetane-3-carbonylamino)propyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate?
3-(oxetane-3-carbonylamino)propyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate has a molecular weight of 483.63 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxetane-3-carbonylamino)propyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 130453875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).