benzyl N-[1-(methylcarbamothioyl)piperidin-4-yl]carbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(1-methylimidazol-2-yl)piperidin-4-yl]carbamate;bis(N-methyl-1-(1-methylimidazol-2-yl)piperidin-4-amine)

C64H103N17O6S — CID 158687932

IUPACbenzyl N-[1-(methylcarbamothioyl)piperidin-4-yl]carbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(1-methylimidazol-2-yl)piperidin-4-yl]carbamate;bis(N-methyl-1-(1-methylimidazol-2-yl)piperidin-4-amine)
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2nccn2C)CC1.CN(C(=O)OCc1ccccc1)C1CCNCC1.CNC(=S)N1CCC(NC(=O)OCc2ccccc2)CC1.CNC1CCN(c2nccn2C)CC1.CNC1CCN(c2nccn2C)CC1
InChIInChI=1S/C15H26N4O2.C15H21N3O2S.C14H20N2O2.2C10H18N4/c1-15(2,3)21-14(20)18(5)12-6-9-19(10-7-12)13-16-8-11-17(13)4;1-16-14(21)18-9-7-13(8-10-18)17-15(19)20-11-12-5-3-2-4-6-12;1-16(13-7-9-15-10-8-13)14(17)18-11-12-5-3-2-4-6-12;2*1-11-9-3-6-14(7-4-9)10-12-5-8-13(10)2/h8,11-12H,6-7,9-10H2,1-5H3;2-6,13H,7-11H2,1H3,(H,16,21)(H,17,19);2-6,13,15H,7-11H2,1H3;2*5,8-9,11H,3-4,6-7H2,1-2H3
InChIKeyIFYZWEQKGOMHCE-UHFFFAOYSA-N
MW1238.71 g/mol
LogP7.36
Rot. Bonds12

About benzyl N-[1-(methylcarbamothioyl)piperidin-4-yl]carbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(1-methylimidazol-2-yl)piperidin-4-yl]carbamate;bis(N-methyl-1-(1-methylimidazol-2-yl)piperidin-4-amine)

benzyl N-[1-(methylcarbamothioyl)piperidin-4-yl]carbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(1-methylimidazol-2-yl)piperidin-4-yl]carbamate;bis(N-methyl-1-(1-methylimidazol-2-yl)piperidin-4-amine) (PubChem CID 158687932) has the molecular formula C64H103N17O6S and a molecular weight of 1238.71 g/mol. Its IUPAC name is benzyl N-[1-(methylcarbamothioyl)piperidin-4-yl]carbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(1-methylimidazol-2-yl)piperidin-4-yl]carbamate;bis(N-methyl-1-(1-methylimidazol-2-yl)piperidin-4-amine).

Molecular Properties

Compound Namebenzyl N-[1-(methylcarbamothioyl)piperidin-4-yl]carbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(1-methylimidazol-2-yl)piperidin-4-yl]carbamate;bis(N-methyl-1-(1-methylimidazol-2-yl)piperidin-4-amine)
PubChem CID158687932
Molecular FormulaC64H103N17O6S
Molecular Weight1238.71 g/mol
Exact Mass1237.80
IUPAC Namebenzyl N-[1-(methylcarbamothioyl)piperidin-4-yl]carbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(1-methylimidazol-2-yl)piperidin-4-yl]carbamate;bis(N-methyl-1-(1-methylimidazol-2-yl)piperidin-4-amine)
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2nccn2C)CC1.CN(C(=O)OCc1ccccc1)C1CCNCC1.CNC(=S)N1CCC(NC(=O)OCc2ccccc2)CC1.CNC1CCN(c2nccn2C)CC1.CNC1CCN(c2nccn2C)CC1
InChIInChI=1S/C15H26N4O2.C15H21N3O2S.C14H20N2O2.2C10H18N4/c1-15(2,3)21-14(20)18(5)12-6-9-19(10-7-12)13-16-8-11-17(13)4;1-16-14(21)18-9-7-13(8-10-18)17-15(19)20-11-12-5-3-2-4-6-12;1-16(13-7-9-15-10-8-13)14(17)18-11-12-5-3-2-4-6-12;2*1-11-9-3-6-14(7-4-9)10-12-5-8-13(10)2/h8,11-12H,6-7,9-10H2,1-5H3;2-6,13H,7-11H2,1H3,(H,16,21)(H,17,19);2-6,13,15H,7-11H2,1H3;2*5,8-9,11H,3-4,6-7H2,1-2H3
InChIKeyIFYZWEQKGOMHCE-UHFFFAOYSA-N
XLogP7.36
TPSA211.95 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.71
LogP ≤ 57.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze benzyl N-[1-(methylcarbamothioyl)piperidin-4-yl]carbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(1-methylimidazol-2-yl)piperidin-4-yl]carbamate;bis(N-methyl-1-(1-methylimidazol-2-yl)piperidin-4-amine) with MolForge

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Related Compounds

benzyl N-[1-[2-(dimethylamino)-4-pyridinyl]piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N,N-dimethyl-4-[4-(methylamino)piperidin-1-yl]pyridin-2-amine
CID 158301268
benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl 4-[benzyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-(methylamino)piperidine-1-carboxylate;tert-butyl 4-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 158231412
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;1-(2,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-4-amine
CID 159062460
benzyl N-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]carbamate
CID 178100467
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate
CID 157352337
benzyl N-methyl-N-piperidin-4-ylcarbamate;2,2,2-trifluoroacetic acid
CID 118077491
benzyl N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]carbamate
CID 167462983
benzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate
CID 158931649
benzyl 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 177301155

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(methylcarbamothioyl)piperidin-4-yl]carbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(1-methylimidazol-2-yl)piperidin-4-yl]carbamate;bis(N-methyl-1-(1-methylimidazol-2-yl)piperidin-4-amine)?
The IUPAC name of benzyl N-[1-(methylcarbamothioyl)piperidin-4-yl]carbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(1-methylimidazol-2-yl)piperidin-4-yl]carbamate;bis(N-methyl-1-(1-methylimidazol-2-yl)piperidin-4-amine) (CID 158687932) is benzyl N-[1-(methylcarbamothioyl)piperidin-4-yl]carbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(1-methylimidazol-2-yl)piperidin-4-yl]carbamate;bis(N-methyl-1-(1-methylimidazol-2-yl)piperidin-4-amine).
What is the SMILES notation for benzyl N-[1-(methylcarbamothioyl)piperidin-4-yl]carbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(1-methylimidazol-2-yl)piperidin-4-yl]carbamate;bis(N-methyl-1-(1-methylimidazol-2-yl)piperidin-4-amine)?
The canonical SMILES for benzyl N-[1-(methylcarbamothioyl)piperidin-4-yl]carbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(1-methylimidazol-2-yl)piperidin-4-yl]carbamate;bis(N-methyl-1-(1-methylimidazol-2-yl)piperidin-4-amine) is CN(C(=O)OC(C)(C)C)C1CCN(c2nccn2C)CC1.CN(C(=O)OCc1ccccc1)C1CCNCC1.CNC(=S)N1CCC(NC(=O)OCc2ccccc2)CC1.CNC1CCN(c2nccn2C)CC1.CNC1CCN(c2nccn2C)CC1.
What is the InChIKey of benzyl N-[1-(methylcarbamothioyl)piperidin-4-yl]carbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(1-methylimidazol-2-yl)piperidin-4-yl]carbamate;bis(N-methyl-1-(1-methylimidazol-2-yl)piperidin-4-amine)?
The InChIKey is IFYZWEQKGOMHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2.C15H21N3O2S.C14H20N2O2.2C10H18N4/c1-15(2,3)21-14(20)18(5)12-6-9-19(10-7-12)13-16-8-11-17(13)4;1-16-14(21)18-9-7-13(8-10-18)17-15(19)20-11-12-5-3-2-4-6-12;1-16(13-7-9-15-10-8-13)14(17)18-11-12-5-3-2-4-6-12;2*1-11-9-3-6-14(7-4-9)10-12-5-8-13(10)2/h8,11-12H,6-7,9-10H2,1-5H3;2-6,13H,7-11H2,1H3,(H,16,21)(H,17,19);2-6,13,15H,7-11H2,1H3;2*5,8-9,11H,3-4,6-7H2,1-2H3.
What are the key properties of benzyl N-[1-(methylcarbamothioyl)piperidin-4-yl]carbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(1-methylimidazol-2-yl)piperidin-4-yl]carbamate;bis(N-methyl-1-(1-methylimidazol-2-yl)piperidin-4-amine)?
benzyl N-[1-(methylcarbamothioyl)piperidin-4-yl]carbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(1-methylimidazol-2-yl)piperidin-4-yl]carbamate;bis(N-methyl-1-(1-methylimidazol-2-yl)piperidin-4-amine) has a molecular weight of 1238.71 g/mol, XLogP of 7.36, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(methylcarbamothioyl)piperidin-4-yl]carbamate;benzyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(1-methylimidazol-2-yl)piperidin-4-yl]carbamate;bis(N-methyl-1-(1-methylimidazol-2-yl)piperidin-4-amine) is sourced from PubChem (CID 158687932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).