ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3a,4-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate

C19H25N3O4S — CID 170948357

IUPACethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3a,4-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
SMILESCCOC(=O)C1=CNC2N=C(C3=CCN(C(=O)OC(C)(C)C)CC3)SC2=C1
InChIInChI=1S/C19H25N3O4S/c1-5-25-17(23)13-10-14-15(20-11-13)21-16(27-14)12-6-8-22(9-7-12)18(24)26-19(2,3)4/h6,10-11,15,20H,5,7-9H2,1-4H3
InChIKeyDDICXEGLBQLKEG-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.96
Rot. Bonds3

About ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3a,4-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate

ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3a,4-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate (PubChem CID 170948357) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3a,4-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3a,4-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
PubChem CID170948357
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Nameethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3a,4-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
SMILESCCOC(=O)C1=CNC2N=C(C3=CCN(C(=O)OC(C)(C)C)CC3)SC2=C1
InChIInChI=1S/C19H25N3O4S/c1-5-25-17(23)13-10-14-15(20-11-13)21-16(27-14)12-6-8-22(9-7-12)18(24)26-19(2,3)4/h6,10-11,15,20H,5,7-9H2,1-4H3
InChIKeyDDICXEGLBQLKEG-UHFFFAOYSA-N
XLogP2.96
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3a,4-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59542587
tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170727423
tert-butyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90188820
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 4-[2-ethoxy-2-oxo-1-[4-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]piperidine-1-carboxylate
CID 58617606
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-oxazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 45141050
ethyl 1-cyclohexyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743225
tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105484057
tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118628442

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3a,4-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3a,4-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate (CID 170948357) is ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3a,4-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3a,4-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3a,4-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate is CCOC(=O)C1=CNC2N=C(C3=CCN(C(=O)OC(C)(C)C)CC3)SC2=C1.
What is the InChIKey of ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3a,4-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate?
The InChIKey is DDICXEGLBQLKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-5-25-17(23)13-10-14-15(20-11-13)21-16(27-14)12-6-8-22(9-7-12)18(24)26-19(2,3)4/h6,10-11,15,20H,5,7-9H2,1-4H3.
What are the key properties of ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3a,4-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate?
ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3a,4-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3a,4-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 170948357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).