N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide

C16H17FN6O3S2 — CID 123827943

IUPACN-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide
SMILESCN1C(N)=NC(C)(c2cc(NC(=O)c3cnsn3)ccc2F)C2(CC2)S1(=O)=O
InChIInChI=1S/C16H17FN6O3S2/c1-15(16(5-6-16)28(25,26)23(2)14(18)21-15)10-7-9(3-4-11(10)17)20-13(24)12-8-19-27-22-12/h3-4,7-8H,5-6H2,1-2H3,(H2,18,21)(H,20,24)
InChIKeyWOHKSIPTWIJLRL-UHFFFAOYSA-N
MW424.48 g/mol
LogP1.27
Rot. Bonds3

About N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide

N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide (PubChem CID 123827943) has the molecular formula C16H17FN6O3S2 and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide
PubChem CID123827943
Molecular FormulaC16H17FN6O3S2
Molecular Weight424.48 g/mol
Exact Mass424.08
IUPAC NameN-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide
SMILESCN1C(N)=NC(C)(c2cc(NC(=O)c3cnsn3)ccc2F)C2(CC2)S1(=O)=O
InChIInChI=1S/C16H17FN6O3S2/c1-15(16(5-6-16)28(25,26)23(2)14(18)21-15)10-7-9(3-4-11(10)17)20-13(24)12-8-19-27-22-12/h3-4,7-8H,5-6H2,1-2H3,(H2,18,21)(H,20,24)
InChIKeyWOHKSIPTWIJLRL-UHFFFAOYSA-N
XLogP1.27
TPSA130.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide with MolForge

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Related Compounds

N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118190070
N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 118190073
N-[3-[(5S,10S)-8-amino-2-cyclopropylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 137468741
(8R)-8-(2-fluoro-5-nitrophenyl)-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-6-amine
CID 118190065
N-(3-amino-4-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide
CID 62058615
(8R)-8-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-6-amine
CID 135125041
N-[3-[(8R)-6-amino-4,4-dihydroxy-5,8-dimethyl-4λ4-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
CID 122669352
N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 75603740
N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 59570580
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-deuteriopyridine-2-carboxamide
CID 88594250
N-[3-[(4aR,7aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 129202107
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 59374722

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide (CID 123827943) is N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide is CN1C(N)=NC(C)(c2cc(NC(=O)c3cnsn3)ccc2F)C2(CC2)S1(=O)=O.
What is the InChIKey of N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is WOHKSIPTWIJLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O3S2/c1-15(16(5-6-16)28(25,26)23(2)14(18)21-15)10-7-9(3-4-11(10)17)20-13(24)12-8-19-27-22-12/h3-4,7-8H,5-6H2,1-2H3,(H2,18,21)(H,20,24).
What are the key properties of N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide?
N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 123827943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).