N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-5-fluorophenyl]-5-chloropyridine-2-carboxamide

C18H16ClFN4O2S — CID 134133911

IUPACN-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-5-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESNC1=N[C@@]2(c3cc(F)cc(NC(=O)c4ccc(Cl)cn4)c3)OCC[C@H]2CS1
InChIInChI=1S/C18H16ClFN4O2S/c19-12-1-2-15(22-8-12)16(25)23-14-6-11(5-13(20)7-14)18-10(3-4-26-18)9-27-17(21)24-18/h1-2,5-8,10H,3-4,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1
InChIKeyFCQIBOAFXQYMPL-XTZNXHDOSA-N
MW406.87 g/mol
LogP3.38
Rot. Bonds3

About N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-5-fluorophenyl]-5-chloropyridine-2-carboxamide

N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-5-fluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 134133911) has the molecular formula C18H16ClFN4O2S and a molecular weight of 406.87 g/mol. Its IUPAC name is N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-5-fluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-5-fluorophenyl]-5-chloropyridine-2-carboxamide
PubChem CID134133911
Molecular FormulaC18H16ClFN4O2S
Molecular Weight406.87 g/mol
Exact Mass406.07
IUPAC NameN-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-5-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESNC1=N[C@@]2(c3cc(F)cc(NC(=O)c4ccc(Cl)cn4)c3)OCC[C@H]2CS1
InChIInChI=1S/C18H16ClFN4O2S/c19-12-1-2-15(22-8-12)16(25)23-14-6-11(5-13(20)7-14)18-10(3-4-26-18)9-27-17(21)24-18/h1-2,5-8,10H,3-4,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1
InChIKeyFCQIBOAFXQYMPL-XTZNXHDOSA-N
XLogP3.38
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-5-fluorophenyl]-5-chloropyridine-2-carboxamide with MolForge

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Related Compounds

Ly-2886721
CID 49837968
Example 1 (WO2011029803)
CID 50938551
N-{3-[(4ar,7ar)-2-Amino-4,4a,5,6-Tetrahydro-7ah-Furo[2,3-D][1,3]thiazin-7a-Yl]-4-Fluorophenyl}-5-Bromopyridine-2-Carboxamide
CID 89576898
N-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 126488347
Pmid21907142CJ
CID 16058767
N-(3-((4aS,7aS)-2-amino-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl)-5-fluoropicolinamide
CID 57475760
N-(3-((4aR,7aR)-2-amino-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3]thiazin-7a-yl)-4-fluorophenyl)-5-chloropicolinamide
CID 71479644
N-(3-((4aR,7aR)-2-amino-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3]thiazin-7a-yl)-4-fluorophenyl)-5-cyanopicolinamide
CID 86762160
N-(3-((4aR,7aR)-2-amino-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3]thiazin-7a-yl)-4-fluorophenyl)-5-fluoropicolinamide
CID 86762161
N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-2-carboxamide
CID 86762162
N-(3-((4aR,7aR)-2-amino-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3]thiazin-7a-yl)-4-fluorophenyl)-5-(difluoromethoxy)picolinamide
CID 86762164
N-(3-((4aR,7aR)-2-amino-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3]thiazin-7a-yl)-4-fluorophenyl)-3-fluoropicolinamide
CID 86762166

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-5-fluorophenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-5-fluorophenyl]-5-chloropyridine-2-carboxamide (CID 134133911) is N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-5-fluorophenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-5-fluorophenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-5-fluorophenyl]-5-chloropyridine-2-carboxamide is NC1=N[C@@]2(c3cc(F)cc(NC(=O)c4ccc(Cl)cn4)c3)OCC[C@H]2CS1.
What is the InChIKey of N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-5-fluorophenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is FCQIBOAFXQYMPL-XTZNXHDOSA-N. The full InChI is InChI=1S/C18H16ClFN4O2S/c19-12-1-2-15(22-8-12)16(25)23-14-6-11(5-13(20)7-14)18-10(3-4-26-18)9-27-17(21)24-18/h1-2,5-8,10H,3-4,9H2,(H2,21,24)(H,23,25)/t10-,18+/m0/s1.
What are the key properties of N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-5-fluorophenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-5-fluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 406.87 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-5-fluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 134133911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).