benzyl 4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]-2-benzylpiperidine-1-carboxylate

C28H30N4O2S — CID 169084659

IUPACbenzyl 4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]-2-benzylpiperidine-1-carboxylate
SMILESNc1cnc2ccsc2c1NCC1CCN(C(=O)OCc2ccccc2)C(Cc2ccccc2)C1
InChIInChI=1S/C28H30N4O2S/c29-24-18-30-25-12-14-35-27(25)26(24)31-17-22-11-13-32(23(16-22)15-20-7-3-1-4-8-20)28(33)34-19-21-9-5-2-6-10-21/h1-10,12,14,18,22-23H,11,13,15-17,19,29H2,(H,30,31)
InChIKeyOSEFSMBVNOFOLL-UHFFFAOYSA-N
MW486.64 g/mol
LogP5.95
Rot. Bonds7

About benzyl 4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]-2-benzylpiperidine-1-carboxylate

benzyl 4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]-2-benzylpiperidine-1-carboxylate (PubChem CID 169084659) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is benzyl 4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]-2-benzylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]-2-benzylpiperidine-1-carboxylate
PubChem CID169084659
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Namebenzyl 4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]-2-benzylpiperidine-1-carboxylate
SMILESNc1cnc2ccsc2c1NCC1CCN(C(=O)OCc2ccccc2)C(Cc2ccccc2)C1
InChIInChI=1S/C28H30N4O2S/c29-24-18-30-25-12-14-35-27(25)26(24)31-17-22-11-13-32(23(16-22)15-20-7-3-1-4-8-20)28(33)34-19-21-9-5-2-6-10-21/h1-10,12,14,18,22-23H,11,13,15-17,19,29H2,(H,30,31)
InChIKeyOSEFSMBVNOFOLL-UHFFFAOYSA-N
XLogP5.95
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]-2-benzylpiperidine-1-carboxylate with MolForge

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Related Compounds

7-(benzylamino)thieno[3,2-b]pyridine-6-carboxylic acid
CID 152718891
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
tert-butyl 4-[(6-aminothieno[3,2-b]pyridin-7-yl)amino]piperidine-1-carboxylate
CID 86717453
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl (2S)-2-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 96552602
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
tert-butyl N-[[4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]phenyl]methyl]carbamate
CID 164524704
4-O-benzyl 1-O-tert-butyl (2R)-2-(2-thieno[3,2-b]pyridin-7-yloxyethyl)piperazine-1,4-dicarboxylate
CID 91075027
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
benzyl (2R)-2-[(methylcarbamoylamino)methyl]pyrrolidine-1-carboxylate
CID 59006552

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]-2-benzylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]-2-benzylpiperidine-1-carboxylate (CID 169084659) is benzyl 4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]-2-benzylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]-2-benzylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]-2-benzylpiperidine-1-carboxylate is Nc1cnc2ccsc2c1NCC1CCN(C(=O)OCc2ccccc2)C(Cc2ccccc2)C1.
What is the InChIKey of benzyl 4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]-2-benzylpiperidine-1-carboxylate?
The InChIKey is OSEFSMBVNOFOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c29-24-18-30-25-12-14-35-27(25)26(24)31-17-22-11-13-32(23(16-22)15-20-7-3-1-4-8-20)28(33)34-19-21-9-5-2-6-10-21/h1-10,12,14,18,22-23H,11,13,15-17,19,29H2,(H,30,31).
What are the key properties of benzyl 4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]-2-benzylpiperidine-1-carboxylate?
benzyl 4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]-2-benzylpiperidine-1-carboxylate has a molecular weight of 486.64 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]-2-benzylpiperidine-1-carboxylate is sourced from PubChem (CID 169084659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).