N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide

C21H22ClFN4OS — CID 87577526

IUPACN-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide
SMILESNC1=NC2(c3cc(NC(=O)c4cccc(Cl)n4)ccc3F)CCCCCC2CS1
InChIInChI=1S/C21H22ClFN4OS/c22-18-7-4-6-17(26-18)19(28)25-14-8-9-16(23)15(11-14)21-10-3-1-2-5-13(21)12-29-20(24)27-21/h4,6-9,11,13H,1-3,5,10,12H2,(H2,24,27)(H,25,28)
InChIKeyAQBXGIQATMXGAF-UHFFFAOYSA-N
MW432.95 g/mol
LogP4.96
Rot. Bonds3

About N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide

N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide (PubChem CID 87577526) has the molecular formula C21H22ClFN4OS and a molecular weight of 432.95 g/mol. Its IUPAC name is N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide
PubChem CID87577526
Molecular FormulaC21H22ClFN4OS
Molecular Weight432.95 g/mol
Exact Mass432.12
IUPAC NameN-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide
SMILESNC1=NC2(c3cc(NC(=O)c4cccc(Cl)n4)ccc3F)CCCCCC2CS1
InChIInChI=1S/C21H22ClFN4OS/c22-18-7-4-6-17(26-18)19(28)25-14-8-9-16(23)15(11-14)21-10-3-1-2-5-13(21)12-29-20(24)27-21/h4,6-9,11,13H,1-3,5,10,12H2,(H2,24,27)(H,25,28)
InChIKeyAQBXGIQATMXGAF-UHFFFAOYSA-N
XLogP4.96
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-(2-amino-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-8a-yl)-4-fluorophenyl]-6-chloropyridazine-3-carboxamide
CID 76576827
N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-6-chloroimidazo[1,2-a]pyridine-2-carboxamide
CID 70258875
N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide
CID 68779297
N-[3-[(4aR,9aS)-2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl]-4-fluorophenyl]-5-(1,2-difluoroethoxy)pyrazine-2-carboxamide
CID 118033407
N-[3-[(4aR,7aR)-2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 66860495
N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide
CID 66861397
8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde
CID 143834764
(9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
CID 70259386
N-[3-[(8aS)-2-amino-4,4a,5,6,7,8-hexahydro-3,1-benzoxazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 53251519
8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine
CID 67478082
N-[3-(2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 67279489
N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)phenyl]pyrazine-2-carboxamide
CID 76550600

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide (CID 87577526) is N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide is NC1=NC2(c3cc(NC(=O)c4cccc(Cl)n4)ccc3F)CCCCCC2CS1.
What is the InChIKey of N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide?
The InChIKey is AQBXGIQATMXGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4OS/c22-18-7-4-6-17(26-18)19(28)25-14-8-9-16(23)15(11-14)21-10-3-1-2-5-13(21)12-29-20(24)27-21/h4,6-9,11,13H,1-3,5,10,12H2,(H2,24,27)(H,25,28).
What are the key properties of N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide?
N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide has a molecular weight of 432.95 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide is sourced from PubChem (CID 87577526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).