tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate

C36H52N4O7S — CID 159316306

IUPACtert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate
SMILESCOc1ccc(CN2CC(NC(=O)OC(C)(C)C)CCC2=O)cc1.COc1ccc(CN2CC(NC(=O)OC(C)(C)C)CCC2=S)cc1
InChIInChI=1S/C18H26N2O4.C18H26N2O3S/c1-18(2,3)24-17(22)19-14-7-10-16(21)20(12-14)11-13-5-8-15(23-4)9-6-13;1-18(2,3)23-17(21)19-14-7-10-16(24)20(12-14)11-13-5-8-15(22-4)9-6-13/h5-6,8-9,14H,7,10-12H2,1-4H3,(H,19,22);5-6,8-9,14H,7,10-12H2,1-4H3,(H,19,21)
InChIKeyLDEILZXGCQWUJZ-UHFFFAOYSA-N
MW684.90 g/mol
LogP6.22
Rot. Bonds8

About tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate

tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate (PubChem CID 159316306) has the molecular formula C36H52N4O7S and a molecular weight of 684.90 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate
PubChem CID159316306
Molecular FormulaC36H52N4O7S
Molecular Weight684.90 g/mol
Exact Mass684.36
IUPAC Nametert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate
SMILESCOc1ccc(CN2CC(NC(=O)OC(C)(C)C)CCC2=O)cc1.COc1ccc(CN2CC(NC(=O)OC(C)(C)C)CCC2=S)cc1
InChIInChI=1S/C18H26N2O4.C18H26N2O3S/c1-18(2,3)24-17(22)19-14-7-10-16(21)20(12-14)11-13-5-8-15(23-4)9-6-13;1-18(2,3)23-17(21)19-14-7-10-16(24)20(12-14)11-13-5-8-15(22-4)9-6-13/h5-6,8-9,14H,7,10-12H2,1-4H3,(H,19,22);5-6,8-9,14H,7,10-12H2,1-4H3,(H,19,21)
InChIKeyLDEILZXGCQWUJZ-UHFFFAOYSA-N
XLogP6.22
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.90
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
tert-butyl N-[(7S)-2-[(4-methoxyphenyl)methyl]-1-oxo-2-azaspiro[4.5]decan-7-yl]carbamate
CID 67171905
tert-butyl N-[(3S)-6-oxo-1-pentadecylpiperidin-3-yl]carbamate
CID 167356860
benzyl N-[1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]carbamate
CID 154897684
ethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate
CID 70954306
methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 73013256
tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 90686359
tert-butyl N-[3-[(4-methoxyphenyl)methylamino]cyclobutyl]carbamate
CID 103759298
1-[(4-methoxyphenyl)methyl]-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119564011
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[(3S,6S)-1-benzyl-6-methylpiperidin-3-yl]carbamate
CID 95242183
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate (CID 159316306) is tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate is COc1ccc(CN2CC(NC(=O)OC(C)(C)C)CCC2=O)cc1.COc1ccc(CN2CC(NC(=O)OC(C)(C)C)CCC2=S)cc1.
What is the InChIKey of tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate?
The InChIKey is LDEILZXGCQWUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4.C18H26N2O3S/c1-18(2,3)24-17(22)19-14-7-10-16(21)20(12-14)11-13-5-8-15(23-4)9-6-13;1-18(2,3)23-17(21)19-14-7-10-16(24)20(12-14)11-13-5-8-15(22-4)9-6-13/h5-6,8-9,14H,7,10-12H2,1-4H3,(H,19,22);5-6,8-9,14H,7,10-12H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate?
tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate has a molecular weight of 684.90 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate is sourced from PubChem (CID 159316306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).