ethane;2-methoxyethyl 2-[methyl(nitroso)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;pyrrolidine-1-carbonitrile

C18H30N6O4S — CID 145050692

IUPACethane;2-methoxyethyl 2-[methyl(nitroso)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;pyrrolidine-1-carbonitrile
SMILESCC.COCCOC(=O)N1CCc2nc(N(C)N=O)sc2C1.N#CN1CCCC1
InChIInChI=1S/C11H16N4O4S.C5H8N2.C2H6/c1-14(13-17)10-12-8-3-4-15(7-9(8)20-10)11(16)19-6-5-18-2;6-5-7-3-1-2-4-7;1-2/h3-7H2,1-2H3;1-4H2;1-2H3
InChIKeyRKSCJCVZLBADTI-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.99
Rot. Bonds5

About ethane;2-methoxyethyl 2-[methyl(nitroso)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;pyrrolidine-1-carbonitrile

ethane;2-methoxyethyl 2-[methyl(nitroso)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;pyrrolidine-1-carbonitrile (PubChem CID 145050692) has the molecular formula C18H30N6O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethane;2-methoxyethyl 2-[methyl(nitroso)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Nameethane;2-methoxyethyl 2-[methyl(nitroso)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;pyrrolidine-1-carbonitrile
PubChem CID145050692
Molecular FormulaC18H30N6O4S
Molecular Weight426.54 g/mol
Exact Mass426.20
IUPAC Nameethane;2-methoxyethyl 2-[methyl(nitroso)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;pyrrolidine-1-carbonitrile
SMILESCC.COCCOC(=O)N1CCc2nc(N(C)N=O)sc2C1.N#CN1CCCC1
InChIInChI=1S/C11H16N4O4S.C5H8N2.C2H6/c1-14(13-17)10-12-8-3-4-15(7-9(8)20-10)11(16)19-6-5-18-2;6-5-7-3-1-2-4-7;1-2/h3-7H2,1-2H3;1-4H2;1-2H3
InChIKeyRKSCJCVZLBADTI-UHFFFAOYSA-N
XLogP2.99
TPSA111.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 175921968
tert-butyl 2-(2-methoxyethylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 62957691
ethyl 2-pyridin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 68644063
[2-(dimethylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(6-methylpyrimidin-4-yl)methanone
CID 136558730
N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(2-methoxyethoxy)acetamide
CID 108725696
5-O-tert-butyl 2-O-ethyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 45489909
5-O-tert-butyl 2-O-methyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 68644038
2-methoxyethyl 3-cyano-2-[furan-2-yl(propanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 91342876
tert-butyl 2-(propan-2-ylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 62956988
butyl 2-[(2-aminophenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 66864881
ethyl 2-(pyridin-4-ylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 68643971
tert-butyl 2-[4-(3-chloropropoxy)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 68698246

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxyethyl 2-[methyl(nitroso)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;pyrrolidine-1-carbonitrile?
The IUPAC name of ethane;2-methoxyethyl 2-[methyl(nitroso)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;pyrrolidine-1-carbonitrile (CID 145050692) is ethane;2-methoxyethyl 2-[methyl(nitroso)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;pyrrolidine-1-carbonitrile.
What is the SMILES notation for ethane;2-methoxyethyl 2-[methyl(nitroso)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;pyrrolidine-1-carbonitrile?
The canonical SMILES for ethane;2-methoxyethyl 2-[methyl(nitroso)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;pyrrolidine-1-carbonitrile is CC.COCCOC(=O)N1CCc2nc(N(C)N=O)sc2C1.N#CN1CCCC1.
What is the InChIKey of ethane;2-methoxyethyl 2-[methyl(nitroso)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;pyrrolidine-1-carbonitrile?
The InChIKey is RKSCJCVZLBADTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S.C5H8N2.C2H6/c1-14(13-17)10-12-8-3-4-15(7-9(8)20-10)11(16)19-6-5-18-2;6-5-7-3-1-2-4-7;1-2/h3-7H2,1-2H3;1-4H2;1-2H3.
What are the key properties of ethane;2-methoxyethyl 2-[methyl(nitroso)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;pyrrolidine-1-carbonitrile?
ethane;2-methoxyethyl 2-[methyl(nitroso)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;pyrrolidine-1-carbonitrile has a molecular weight of 426.54 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxyethyl 2-[methyl(nitroso)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;pyrrolidine-1-carbonitrile is sourced from PubChem (CID 145050692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).