tert-butyl N-[2-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]carbamate;2-chloro-5-nitropyridine

C32H42ClN9O10S — CID 158674234

IUPACtert-butyl N-[2-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]carbamate;2-chloro-5-nitropyridine
SMILESCN(CCOc1ccc([N+](=O)[O-])cn1)C(=O)OC(C)(C)C.CN(CCOc1ccc2nc(N)sc2n1)C(=O)OC(C)(C)C.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C14H20N4O3S.C13H19N3O5.C5H3ClN2O2/c1-14(2,3)21-13(19)18(4)7-8-20-10-6-5-9-11(17-10)22-12(15)16-9;1-13(2,3)21-12(17)15(4)7-8-20-11-6-5-10(9-14-11)16(18)19;6-5-2-1-4(3-7-5)8(9)10/h5-6H,7-8H2,1-4H3,(H2,15,16);5-6,9H,7-8H2,1-4H3;1-3H
InChIKeyIEHXLPWESSINDR-UHFFFAOYSA-N
MW780.26 g/mol
LogP6.40
Rot. Bonds10

About tert-butyl N-[2-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]carbamate;2-chloro-5-nitropyridine

tert-butyl N-[2-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]carbamate;2-chloro-5-nitropyridine (PubChem CID 158674234) has the molecular formula C32H42ClN9O10S and a molecular weight of 780.26 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]carbamate;2-chloro-5-nitropyridine.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]carbamate;2-chloro-5-nitropyridine
PubChem CID158674234
Molecular FormulaC32H42ClN9O10S
Molecular Weight780.26 g/mol
Exact Mass779.25
IUPAC Nametert-butyl N-[2-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]carbamate;2-chloro-5-nitropyridine
SMILESCN(CCOc1ccc([N+](=O)[O-])cn1)C(=O)OC(C)(C)C.CN(CCOc1ccc2nc(N)sc2n1)C(=O)OC(C)(C)C.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C14H20N4O3S.C13H19N3O5.C5H3ClN2O2/c1-14(2,3)21-13(19)18(4)7-8-20-10-6-5-9-11(17-10)22-12(15)16-9;1-13(2,3)21-12(17)15(4)7-8-20-11-6-5-10(9-14-11)16(18)19;6-5-2-1-4(3-7-5)8(9)10/h5-6H,7-8H2,1-4H3,(H2,15,16);5-6,9H,7-8H2,1-4H3;1-3H
InChIKeyIEHXLPWESSINDR-UHFFFAOYSA-N
XLogP6.40
TPSA241.40 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.26
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]carbamate;2-chloro-5-nitropyridine 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 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
CID 169188280
tert-butyl N-methyl-N-[2-[[5-nitro-4,6-di(propan-2-yl)-2-pyridinyl]oxy]ethyl]carbamate
CID 156694765
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630071
2-chloro-5-nitropyridine;6-chloropyridin-3-amine
CID 87669080
tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
tert-butyl N-[2-(5-amino-4-methanimidoyl-2-nitrophenoxy)ethyl]-N-methylcarbamate
CID 144847524
tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 97173308
tert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate
CID 174321365
tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate
CID 52872862
tert-butyl N-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamate
CID 58790256
tert-butyl N-(2-chloro-5-nitro-3-pyridinyl)-N-methylcarbamate
CID 125116620

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]carbamate;2-chloro-5-nitropyridine?
The IUPAC name of tert-butyl N-[2-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]carbamate;2-chloro-5-nitropyridine (CID 158674234) is tert-butyl N-[2-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]carbamate;2-chloro-5-nitropyridine.
What is the SMILES notation for tert-butyl N-[2-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]carbamate;2-chloro-5-nitropyridine?
The canonical SMILES for tert-butyl N-[2-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]carbamate;2-chloro-5-nitropyridine is CN(CCOc1ccc([N+](=O)[O-])cn1)C(=O)OC(C)(C)C.CN(CCOc1ccc2nc(N)sc2n1)C(=O)OC(C)(C)C.O=[N+]([O-])c1ccc(Cl)nc1.
What is the InChIKey of tert-butyl N-[2-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]carbamate;2-chloro-5-nitropyridine?
The InChIKey is IEHXLPWESSINDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S.C13H19N3O5.C5H3ClN2O2/c1-14(2,3)21-13(19)18(4)7-8-20-10-6-5-9-11(17-10)22-12(15)16-9;1-13(2,3)21-12(17)15(4)7-8-20-11-6-5-10(9-14-11)16(18)19;6-5-2-1-4(3-7-5)8(9)10/h5-6H,7-8H2,1-4H3,(H2,15,16);5-6,9H,7-8H2,1-4H3;1-3H.
What are the key properties of tert-butyl N-[2-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]carbamate;2-chloro-5-nitropyridine?
tert-butyl N-[2-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]carbamate;2-chloro-5-nitropyridine has a molecular weight of 780.26 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)oxy]ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]carbamate;2-chloro-5-nitropyridine is sourced from PubChem (CID 158674234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).