benzyl (3S)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate

C25H35N5O2S — CID 58430663

IUPACbenzyl (3S)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H](c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIInChI=1S/C25H35N5O2S/c31-25(32-19-20-8-3-1-4-9-20)30-15-7-10-21(18-30)23-26-27-24(33-23)29-16-11-22(12-17-29)28-13-5-2-6-14-28/h1,3-4,8-9,21-22H,2,5-7,10-19H2/t21-/m0/s1
InChIKeyYXLPSMUPODYBOS-NRFANRHFSA-N
MW469.66 g/mol
LogP4.51
Rot. Bonds5

About benzyl (3S)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate

benzyl (3S)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate (PubChem CID 58430663) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is benzyl (3S)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate
PubChem CID58430663
Molecular FormulaC25H35N5O2S
Molecular Weight469.66 g/mol
Exact Mass469.25
IUPAC Namebenzyl (3S)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H](c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIInChI=1S/C25H35N5O2S/c31-25(32-19-20-8-3-1-4-9-20)30-15-7-10-21(18-30)23-26-27-24(33-23)29-16-11-22(12-17-29)28-13-5-2-6-14-28/h1,3-4,8-9,21-22H,2,5-7,10-19H2/t21-/m0/s1
InChIKeyYXLPSMUPODYBOS-NRFANRHFSA-N
XLogP4.51
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl (3S)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780
benzaldehyde;2-[(3S)-1-benzylpiperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole;2-[(3S)-piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
CID 158511362
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl 3-(1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 171373542
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
2-[(3S)-1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazole
CID 58430491

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate (CID 58430663) is benzyl (3S)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H](c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1.
What is the InChIKey of benzyl (3S)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is YXLPSMUPODYBOS-NRFANRHFSA-N. The full InChI is InChI=1S/C25H35N5O2S/c31-25(32-19-20-8-3-1-4-9-20)30-15-7-10-21(18-30)23-26-27-24(33-23)29-16-11-22(12-17-29)28-13-5-2-6-14-28/h1,3-4,8-9,21-22H,2,5-7,10-19H2/t21-/m0/s1.
What are the key properties of benzyl (3S)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate?
benzyl (3S)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 469.66 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58430663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).