tert-butyl N-[[2-chloro-6-[4-hydroxybutyl(methyl)amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

C17H28ClN3O4S — CID 129022916

IUPACtert-butyl N-[[2-chloro-6-[4-hydroxybutyl(methyl)amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCN(CCCCO)c1cc(CS(C)(=O)=NC(=O)OC(C)(C)C)cc(Cl)n1
InChIInChI=1S/C17H28ClN3O4S/c1-17(2,3)25-16(23)20-26(5,24)12-13-10-14(18)19-15(11-13)21(4)8-6-7-9-22/h10-11,22H,6-9,12H2,1-5H3
InChIKeyGRJGTOQETVHFJN-UHFFFAOYSA-N
MW405.95 g/mol
LogP3.48
Rot. Bonds7

About tert-butyl N-[[2-chloro-6-[4-hydroxybutyl(methyl)amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[2-chloro-6-[4-hydroxybutyl(methyl)amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 129022916) has the molecular formula C17H28ClN3O4S and a molecular weight of 405.95 g/mol. Its IUPAC name is tert-butyl N-[[2-chloro-6-[4-hydroxybutyl(methyl)amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-chloro-6-[4-hydroxybutyl(methyl)amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID129022916
Molecular FormulaC17H28ClN3O4S
Molecular Weight405.95 g/mol
Exact Mass405.15
IUPAC Nametert-butyl N-[[2-chloro-6-[4-hydroxybutyl(methyl)amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCN(CCCCO)c1cc(CS(C)(=O)=NC(=O)OC(C)(C)C)cc(Cl)n1
InChIInChI=1S/C17H28ClN3O4S/c1-17(2,3)25-16(23)20-26(5,24)12-13-10-14(18)19-15(11-13)21(4)8-6-7-9-22/h10-11,22H,6-9,12H2,1-5H3
InChIKeyGRJGTOQETVHFJN-UHFFFAOYSA-N
XLogP3.48
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-chloro-6-[4-hydroxybutyl(methyl)amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[[2-chloro-6-[4-hydroxybutyl(methyl)amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (CID 129022916) is tert-butyl N-[[2-chloro-6-[4-hydroxybutyl(methyl)amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[2-chloro-6-[4-hydroxybutyl(methyl)amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[[2-chloro-6-[4-hydroxybutyl(methyl)amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is CN(CCCCO)c1cc(CS(C)(=O)=NC(=O)OC(C)(C)C)cc(Cl)n1.
What is the InChIKey of tert-butyl N-[[2-chloro-6-[4-hydroxybutyl(methyl)amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is GRJGTOQETVHFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3O4S/c1-17(2,3)25-16(23)20-26(5,24)12-13-10-14(18)19-15(11-13)21(4)8-6-7-9-22/h10-11,22H,6-9,12H2,1-5H3.
What are the key properties of tert-butyl N-[[2-chloro-6-[4-hydroxybutyl(methyl)amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[[2-chloro-6-[4-hydroxybutyl(methyl)amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 405.95 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-chloro-6-[4-hydroxybutyl(methyl)amino]-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 129022916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).