N-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-9-yl)-2-(4-cyano-2-fluoro-N-methylanilino)acetamide

C18H23FN4OS — CID 166269588

IUPACN-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-9-yl)-2-(4-cyano-2-fluoro-N-methylanilino)acetamide
SMILESCN(CC(=O)NC1CCCN2CCSCC12)c1ccc(C#N)cc1F
InChIInChI=1S/C18H23FN4OS/c1-22(16-5-4-13(10-20)9-14(16)19)11-18(24)21-15-3-2-6-23-7-8-25-12-17(15)23/h4-5,9,15,17H,2-3,6-8,11-12H2,1H3,(H,21,24)
InChIKeyPOKPQYISZIOKTD-UHFFFAOYSA-N
MW362.47 g/mol
LogP1.83
Rot. Bonds4

About N-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-9-yl)-2-(4-cyano-2-fluoro-N-methylanilino)acetamide

N-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-9-yl)-2-(4-cyano-2-fluoro-N-methylanilino)acetamide (PubChem CID 166269588) has the molecular formula C18H23FN4OS and a molecular weight of 362.47 g/mol. Its IUPAC name is N-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-9-yl)-2-(4-cyano-2-fluoro-N-methylanilino)acetamide.

Molecular Properties

Compound NameN-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-9-yl)-2-(4-cyano-2-fluoro-N-methylanilino)acetamide
PubChem CID166269588
Molecular FormulaC18H23FN4OS
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC NameN-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-9-yl)-2-(4-cyano-2-fluoro-N-methylanilino)acetamide
SMILESCN(CC(=O)NC1CCCN2CCSCC12)c1ccc(C#N)cc1F
InChIInChI=1S/C18H23FN4OS/c1-22(16-5-4-13(10-20)9-14(16)19)11-18(24)21-15-3-2-6-23-7-8-25-12-17(15)23/h4-5,9,15,17H,2-3,6-8,11-12H2,1H3,(H,21,24)
InChIKeyPOKPQYISZIOKTD-UHFFFAOYSA-N
XLogP1.83
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-9-yl)-2-(4-cyano-2-fluoro-N-methylanilino)acetamide with MolForge

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Related Compounds

2-(4-cyano-2-fluoro-N-methylanilino)-N-methylacetamide
CID 43657341
2-(4-cyano-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 55005001
2-(4-cyano-2-fluoro-N-methylanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 133339045
2-(2-amino-4-cyano-N-methylanilino)-N-cyclopropylacetamide
CID 43577880
3-fluoro-4-[methyl(piperidin-4-ylmethyl)amino]benzonitrile
CID 79719509
3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 61435760
3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 62332966
2-(2-amino-4-cyano-N-methylanilino)-N-methylacetamide
CID 43518183
N-[2-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide
CID 166407585
3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 112698470
4-[azetidin-3-yl(methyl)amino]-3-fluorobenzonitrile
CID 66182913
N-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide
CID 91652600

Frequently Asked Questions

What is the IUPAC name of N-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-9-yl)-2-(4-cyano-2-fluoro-N-methylanilino)acetamide?
The IUPAC name of N-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-9-yl)-2-(4-cyano-2-fluoro-N-methylanilino)acetamide (CID 166269588) is N-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-9-yl)-2-(4-cyano-2-fluoro-N-methylanilino)acetamide.
What is the SMILES notation for N-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-9-yl)-2-(4-cyano-2-fluoro-N-methylanilino)acetamide?
The canonical SMILES for N-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-9-yl)-2-(4-cyano-2-fluoro-N-methylanilino)acetamide is CN(CC(=O)NC1CCCN2CCSCC12)c1ccc(C#N)cc1F.
What is the InChIKey of N-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-9-yl)-2-(4-cyano-2-fluoro-N-methylanilino)acetamide?
The InChIKey is POKPQYISZIOKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4OS/c1-22(16-5-4-13(10-20)9-14(16)19)11-18(24)21-15-3-2-6-23-7-8-25-12-17(15)23/h4-5,9,15,17H,2-3,6-8,11-12H2,1H3,(H,21,24).
What are the key properties of N-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-9-yl)-2-(4-cyano-2-fluoro-N-methylanilino)acetamide?
N-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-9-yl)-2-(4-cyano-2-fluoro-N-methylanilino)acetamide has a molecular weight of 362.47 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-9-yl)-2-(4-cyano-2-fluoro-N-methylanilino)acetamide is sourced from PubChem (CID 166269588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).