benzyl 3-[4-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperazin-1-yl]azetidine-1-carboxylate

C26H35N5O2S — CID 170639218

IUPACbenzyl 3-[4-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperazin-1-yl]azetidine-1-carboxylate
SMILESNC1CCN(Sc2cccc(N3CCN(C4CN(C(=O)OCc5ccccc5)C4)CC3)c2)CC1
InChIInChI=1S/C26H35N5O2S/c27-22-9-11-31(12-10-22)34-25-8-4-7-23(17-25)28-13-15-29(16-14-28)24-18-30(19-24)26(32)33-20-21-5-2-1-3-6-21/h1-8,17,22,24H,9-16,18-20,27H2
InChIKeyOIBGFILBULHJMZ-UHFFFAOYSA-N
MW481.67 g/mol
LogP3.26
Rot. Bonds6

About benzyl 3-[4-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperazin-1-yl]azetidine-1-carboxylate

benzyl 3-[4-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperazin-1-yl]azetidine-1-carboxylate (PubChem CID 170639218) has the molecular formula C26H35N5O2S and a molecular weight of 481.67 g/mol. Its IUPAC name is benzyl 3-[4-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperazin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[4-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperazin-1-yl]azetidine-1-carboxylate
PubChem CID170639218
Molecular FormulaC26H35N5O2S
Molecular Weight481.67 g/mol
Exact Mass481.25
IUPAC Namebenzyl 3-[4-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperazin-1-yl]azetidine-1-carboxylate
SMILESNC1CCN(Sc2cccc(N3CCN(C4CN(C(=O)OCc5ccccc5)C4)CC3)c2)CC1
InChIInChI=1S/C26H35N5O2S/c27-22-9-11-31(12-10-22)34-25-8-4-7-23(17-25)28-13-15-29(16-14-28)24-18-30(19-24)26(32)33-20-21-5-2-1-3-6-21/h1-8,17,22,24H,9-16,18-20,27H2
InChIKeyOIBGFILBULHJMZ-UHFFFAOYSA-N
XLogP3.26
TPSA65.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.67
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate
CID 70843461
1-(1-phenylmethoxycarbonylazetidin-3-yl)azetidine-3-carboxylic acid
CID 45072504
benzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate
CID 124666366
benzyl 3-[(3R)-3,4-dimethylpiperazin-1-yl]azetidine-1-carboxylate
CID 118162425
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
(3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 125458380
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
benzyl (3R,4S)-4-amino-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 129320025
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl (1R)-5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067811

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperazin-1-yl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[4-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperazin-1-yl]azetidine-1-carboxylate (CID 170639218) is benzyl 3-[4-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperazin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[4-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperazin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[4-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperazin-1-yl]azetidine-1-carboxylate is NC1CCN(Sc2cccc(N3CCN(C4CN(C(=O)OCc5ccccc5)C4)CC3)c2)CC1.
What is the InChIKey of benzyl 3-[4-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperazin-1-yl]azetidine-1-carboxylate?
The InChIKey is OIBGFILBULHJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2S/c27-22-9-11-31(12-10-22)34-25-8-4-7-23(17-25)28-13-15-29(16-14-28)24-18-30(19-24)26(32)33-20-21-5-2-1-3-6-21/h1-8,17,22,24H,9-16,18-20,27H2.
What are the key properties of benzyl 3-[4-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperazin-1-yl]azetidine-1-carboxylate?
benzyl 3-[4-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperazin-1-yl]azetidine-1-carboxylate has a molecular weight of 481.67 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]piperazin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 170639218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).