tert-butyl N-methyl-N-[1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-yl]carbamate

C15H27N3O2S2 — CID 175295693

IUPACtert-butyl N-methyl-N-[1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(CC2=CN=S(C)S2)CC1
InChIInChI=1S/C15H27N3O2S2/c1-15(2,3)20-14(19)17(4)12-6-8-18(9-7-12)11-13-10-16-22(5)21-13/h10,12H,6-9,11H2,1-5H3
InChIKeyQPJXBJPUSLLYDD-UHFFFAOYSA-N
MW345.53 g/mol
LogP3.25
Rot. Bonds3

About tert-butyl N-methyl-N-[1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-yl]carbamate

tert-butyl N-methyl-N-[1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-yl]carbamate (PubChem CID 175295693) has the molecular formula C15H27N3O2S2 and a molecular weight of 345.53 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-yl]carbamate
PubChem CID175295693
Molecular FormulaC15H27N3O2S2
Molecular Weight345.53 g/mol
Exact Mass345.15
IUPAC Nametert-butyl N-methyl-N-[1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(CC2=CN=S(C)S2)CC1
InChIInChI=1S/C15H27N3O2S2/c1-15(2,3)20-14(19)17(4)12-6-8-18(9-7-12)11-13-10-16-22(5)21-13/h10,12H,6-9,11H2,1-5H3
InChIKeyQPJXBJPUSLLYDD-UHFFFAOYSA-N
XLogP3.25
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-N-methylcarbamate
CID 71647287
tert-butyl N-methyl-N-(1-propylpiperidin-4-yl)carbamate
CID 63714385
tert-butyl N-methyl-N-[1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperidin-4-yl]carbamate
CID 66805506
tert-butyl N-[1-(5-aminopentyl)piperidin-4-yl]-N-methylcarbamate
CID 165368889
tert-butyl N-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidin-4-yl]-N-methylcarbamate
CID 146598676
tert-butyl N-methyl-N-[1-(2-oxo-2-pyrazin-2-ylethyl)piperidin-4-yl]carbamate
CID 71647139
tert-butyl N-[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337387
tert-butyl N-[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337386
tert-butyl N-[1-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]piperidin-4-yl]-N-methylcarbamate;methanesulfonic acid
CID 172719783
tert-butyl N-[1-(6-ethoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 66569666
tert-butyl N-methyl-N-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]carbamate
CID 132508976
tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate
CID 71861813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-yl]carbamate (CID 175295693) is tert-butyl N-methyl-N-[1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-yl]carbamate is CN(C(=O)OC(C)(C)C)C1CCN(CC2=CN=S(C)S2)CC1.
What is the InChIKey of tert-butyl N-methyl-N-[1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-yl]carbamate?
The InChIKey is QPJXBJPUSLLYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S2/c1-15(2,3)20-14(19)17(4)12-6-8-18(9-7-12)11-13-10-16-22(5)21-13/h10,12H,6-9,11H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-yl]carbamate?
tert-butyl N-methyl-N-[1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-yl]carbamate has a molecular weight of 345.53 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 175295693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).