tert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate

C19H30N2O3S — CID 102542254

IUPACtert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)c1cccnc1SC(C)(C)C
InChIInChI=1S/C19H30N2O3S/c1-18(2,3)24-17(23)21-12-8-7-11-15(22)14-10-9-13-20-16(14)25-19(4,5)6/h9-10,13H,7-8,11-12H2,1-6H3,(H,21,23)
InChIKeyIDECOJKITAJNDL-UHFFFAOYSA-N
MW366.53 g/mol
LogP4.85
Rot. Bonds7

About tert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate

tert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate (PubChem CID 102542254) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is tert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate
PubChem CID102542254
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Nametert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)c1cccnc1SC(C)(C)C
InChIInChI=1S/C19H30N2O3S/c1-18(2,3)24-17(23)21-12-8-7-11-15(22)14-10-9-13-20-16(14)25-19(4,5)6/h9-10,13H,7-8,11-12H2,1-6H3,(H,21,23)
InChIKeyIDECOJKITAJNDL-UHFFFAOYSA-N
XLogP4.85
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate
CID 102539404
tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate
CID 102540666
tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate
CID 102540759
tert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate
CID 102541875
tert-butyl N-[4-[2-(diethylamino)-3-pyridinyl]-4-oxobutyl]carbamate
CID 102539931
tert-butyl 4-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102541747
tert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate
CID 102539566
tert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate
CID 102541910
tert-butyl N-[4-oxo-4-(2-piperidin-1-yl-3-pyridinyl)butyl]carbamate
CID 102541529
tert-butyl N-[5-(6-methyl-3-pyridinyl)-5-oxopentyl]carbamate
CID 102539098
tert-butyl N-[2-(2-fluoro-3-pyridinyl)-2-oxoethyl]carbamate
CID 54052137
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-tripyridin-2-ylphosphanium
CID 159133812

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate (CID 102542254) is tert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCCCC(=O)c1cccnc1SC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate?
The InChIKey is IDECOJKITAJNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-18(2,3)24-17(23)21-12-8-7-11-15(22)14-10-9-13-20-16(14)25-19(4,5)6/h9-10,13H,7-8,11-12H2,1-6H3,(H,21,23).
What are the key properties of tert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate?
tert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate has a molecular weight of 366.53 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate is sourced from PubChem (CID 102542254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).