tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate

C17H24N4O2S — CID 131734135

IUPACtert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
SMILESC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2ccncc2N=C=S)C1
InChIInChI=1S/C17H24N4O2S/c1-12-7-13(20-16(22)23-17(2,3)4)10-21(9-12)15-5-6-18-8-14(15)19-11-24/h5-6,8,12-13H,7,9-10H2,1-4H3,(H,20,22)/t12-,13+/m1/s1
InChIKeyMJDLYIBETSGOPR-OLZOCXBDSA-N
MW348.47 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate

tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate (PubChem CID 131734135) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
PubChem CID131734135
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Nametert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
SMILESC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2ccncc2N=C=S)C1
InChIInChI=1S/C17H24N4O2S/c1-12-7-13(20-16(22)23-17(2,3)4)10-21(9-12)15-5-6-18-8-14(15)19-11-24/h5-6,8,12-13H,7,9-10H2,1-4H3,(H,20,22)/t12-,13+/m1/s1
InChIKeyMJDLYIBETSGOPR-OLZOCXBDSA-N
XLogP3.56
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(3-isothiocyanato-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
CID 123886627
tert-butyl N-[1-(3-amino-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 58386783
tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 144796887
tert-butyl N-[(3R,5S)-1-(5-cyanopyrido[3,4-b]pyrazin-8-yl)-5-methylpiperidin-3-yl]carbamate
CID 146329316
tert-butyl N-[1-(5-methoxypyrido[3,4-b]pyrazin-8-yl)-5-methylpiperidin-3-yl]carbamate
CID 146316866
tert-butyl N-[(3S,5R)-1-(3-amino-4-pyridinyl)-5-iodopiperidin-3-yl]carbamate
CID 89152155
tert-butyl N-[1-(8-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 129276893
tert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate
CID 140648978
tert-butyl N-[(3R,5S)-1-(8-methoxy-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 146329112
tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]carbamate
CID 129240611
tert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 129241241
tert-butyl N-[1-(2,5-difluorophenyl)-5-methylpiperidin-3-yl]carbamate
CID 112544579

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate (CID 131734135) is tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate is C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2ccncc2N=C=S)C1.
What is the InChIKey of tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate?
The InChIKey is MJDLYIBETSGOPR-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-12-7-13(20-16(22)23-17(2,3)4)10-21(9-12)15-5-6-18-8-14(15)19-11-24/h5-6,8,12-13H,7,9-10H2,1-4H3,(H,20,22)/t12-,13+/m1/s1.
What are the key properties of tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate has a molecular weight of 348.47 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 131734135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).