ethyl N-(2,6-difluoro-4-pyridinyl)-N-[5-methyl-4-(5-methyl-2-azabicyclo[3.2.0]hept-3-en-3-yl)-1,3-thiazol-2-yl]carbamate

C19H20F2N4O2S — CID 162375241

IUPACethyl N-(2,6-difluoro-4-pyridinyl)-N-[5-methyl-4-(5-methyl-2-azabicyclo[3.2.0]hept-3-en-3-yl)-1,3-thiazol-2-yl]carbamate
SMILESCCOC(=O)N(c1cc(F)nc(F)c1)c1nc(C2=CC3(C)CCC3N2)c(C)s1
InChIInChI=1S/C19H20F2N4O2S/c1-4-27-18(26)25(11-7-14(20)23-15(21)8-11)17-24-16(10(2)28-17)12-9-19(3)6-5-13(19)22-12/h7-9,13,22H,4-6H2,1-3H3
InChIKeyJMSABVKTIRDKOZ-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.53
Rot. Bonds4

About ethyl N-(2,6-difluoro-4-pyridinyl)-N-[5-methyl-4-(5-methyl-2-azabicyclo[3.2.0]hept-3-en-3-yl)-1,3-thiazol-2-yl]carbamate

ethyl N-(2,6-difluoro-4-pyridinyl)-N-[5-methyl-4-(5-methyl-2-azabicyclo[3.2.0]hept-3-en-3-yl)-1,3-thiazol-2-yl]carbamate (PubChem CID 162375241) has the molecular formula C19H20F2N4O2S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl N-(2,6-difluoro-4-pyridinyl)-N-[5-methyl-4-(5-methyl-2-azabicyclo[3.2.0]hept-3-en-3-yl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-(2,6-difluoro-4-pyridinyl)-N-[5-methyl-4-(5-methyl-2-azabicyclo[3.2.0]hept-3-en-3-yl)-1,3-thiazol-2-yl]carbamate
PubChem CID162375241
Molecular FormulaC19H20F2N4O2S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Nameethyl N-(2,6-difluoro-4-pyridinyl)-N-[5-methyl-4-(5-methyl-2-azabicyclo[3.2.0]hept-3-en-3-yl)-1,3-thiazol-2-yl]carbamate
SMILESCCOC(=O)N(c1cc(F)nc(F)c1)c1nc(C2=CC3(C)CCC3N2)c(C)s1
InChIInChI=1S/C19H20F2N4O2S/c1-4-27-18(26)25(11-7-14(20)23-15(21)8-11)17-24-16(10(2)28-17)12-9-19(3)6-5-13(19)22-12/h7-9,13,22H,4-6H2,1-3H3
InChIKeyJMSABVKTIRDKOZ-UHFFFAOYSA-N
XLogP4.53
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl N-(2,6-difluoro-4-pyridinyl)-N-[5-methyl-4-(5-methyl-2-azabicyclo[3.2.0]hept-3-en-3-yl)-1,3-thiazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2,6-difluoro-4-pyridinyl)-N-[5-methyl-4-(5-methyl-2-azabicyclo[3.2.0]hept-3-en-3-yl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of ethyl N-(2,6-difluoro-4-pyridinyl)-N-[5-methyl-4-(5-methyl-2-azabicyclo[3.2.0]hept-3-en-3-yl)-1,3-thiazol-2-yl]carbamate (CID 162375241) is ethyl N-(2,6-difluoro-4-pyridinyl)-N-[5-methyl-4-(5-methyl-2-azabicyclo[3.2.0]hept-3-en-3-yl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-(2,6-difluoro-4-pyridinyl)-N-[5-methyl-4-(5-methyl-2-azabicyclo[3.2.0]hept-3-en-3-yl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-(2,6-difluoro-4-pyridinyl)-N-[5-methyl-4-(5-methyl-2-azabicyclo[3.2.0]hept-3-en-3-yl)-1,3-thiazol-2-yl]carbamate is CCOC(=O)N(c1cc(F)nc(F)c1)c1nc(C2=CC3(C)CCC3N2)c(C)s1.
What is the InChIKey of ethyl N-(2,6-difluoro-4-pyridinyl)-N-[5-methyl-4-(5-methyl-2-azabicyclo[3.2.0]hept-3-en-3-yl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is JMSABVKTIRDKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O2S/c1-4-27-18(26)25(11-7-14(20)23-15(21)8-11)17-24-16(10(2)28-17)12-9-19(3)6-5-13(19)22-12/h7-9,13,22H,4-6H2,1-3H3.
What are the key properties of ethyl N-(2,6-difluoro-4-pyridinyl)-N-[5-methyl-4-(5-methyl-2-azabicyclo[3.2.0]hept-3-en-3-yl)-1,3-thiazol-2-yl]carbamate?
ethyl N-(2,6-difluoro-4-pyridinyl)-N-[5-methyl-4-(5-methyl-2-azabicyclo[3.2.0]hept-3-en-3-yl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 406.46 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2,6-difluoro-4-pyridinyl)-N-[5-methyl-4-(5-methyl-2-azabicyclo[3.2.0]hept-3-en-3-yl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 162375241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).