N-[3-[(5R)-3-amino-5-butyl-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide

C20H22F3N5O3S — CID 138722281

IUPACN-[3-[(5R)-3-amino-5-butyl-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
SMILESCCCC[C@@]1(c2cc(NC(=O)c3ncc(F)cc3F)ccc2F)CS(=O)(=O)N(C)C(N)=N1
InChIInChI=1S/C20H22F3N5O3S/c1-3-4-7-20(11-32(30,31)28(2)19(24)27-20)14-9-13(5-6-15(14)22)26-18(29)17-16(23)8-12(21)10-25-17/h5-6,8-10H,3-4,7,11H2,1-2H3,(H2,24,27)(H,26,29)/t20-/m0/s1
InChIKeyBSMCCXJUGPQEQF-FQEVSTJZSA-N
MW469.49 g/mol
LogP2.73
Rot. Bonds6

About N-[3-[(5R)-3-amino-5-butyl-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide

N-[3-[(5R)-3-amino-5-butyl-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide (PubChem CID 138722281) has the molecular formula C20H22F3N5O3S and a molecular weight of 469.49 g/mol. Its IUPAC name is N-[3-[(5R)-3-amino-5-butyl-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(5R)-3-amino-5-butyl-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
PubChem CID138722281
Molecular FormulaC20H22F3N5O3S
Molecular Weight469.49 g/mol
Exact Mass469.14
IUPAC NameN-[3-[(5R)-3-amino-5-butyl-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
SMILESCCCC[C@@]1(c2cc(NC(=O)c3ncc(F)cc3F)ccc2F)CS(=O)(=O)N(C)C(N)=N1
InChIInChI=1S/C20H22F3N5O3S/c1-3-4-7-20(11-32(30,31)28(2)19(24)27-20)14-9-13(5-6-15(14)22)26-18(29)17-16(23)8-12(21)10-25-17/h5-6,8-10H,3-4,7,11H2,1-2H3,(H2,24,27)(H,26,29)/t20-/m0/s1
InChIKeyBSMCCXJUGPQEQF-FQEVSTJZSA-N
XLogP2.73
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(5R)-3-amino-5-butyl-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide with MolForge

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Related Compounds

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-[6-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-2-pyridinyl]-3,5-difluoropyridine-2-carboxamide
CID 75630020
N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 77411750
N-[3-(3-amino-2-methyl-1-oxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 130394845
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-chloro-3-ethylpyridine-2-carboxamide
CID 123632880
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
5-(2-butoxyethyl)-5-(2-fluorophenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 129201941
N-[3-[(4aS,7S,7aR)-3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide
CID 71468495
N-[3-[(4aS)-3-amino-2-methyl-1,1,6-trioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 138722346
N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trideuteriomethyl)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
CID 88594174
benzyl N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]carbamate
CID 51351978
N-[3-(3-amino-5-ethyl-6,6-difluoro-2,7-dihydro-1,4-oxazepin-5-yl)-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide
CID 67465305

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R)-3-amino-5-butyl-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[(5R)-3-amino-5-butyl-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide (CID 138722281) is N-[3-[(5R)-3-amino-5-butyl-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(5R)-3-amino-5-butyl-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(5R)-3-amino-5-butyl-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide is CCCC[C@@]1(c2cc(NC(=O)c3ncc(F)cc3F)ccc2F)CS(=O)(=O)N(C)C(N)=N1.
What is the InChIKey of N-[3-[(5R)-3-amino-5-butyl-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide?
The InChIKey is BSMCCXJUGPQEQF-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22F3N5O3S/c1-3-4-7-20(11-32(30,31)28(2)19(24)27-20)14-9-13(5-6-15(14)22)26-18(29)17-16(23)8-12(21)10-25-17/h5-6,8-10H,3-4,7,11H2,1-2H3,(H2,24,27)(H,26,29)/t20-/m0/s1.
What are the key properties of N-[3-[(5R)-3-amino-5-butyl-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide?
N-[3-[(5R)-3-amino-5-butyl-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5R)-3-amino-5-butyl-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide is sourced from PubChem (CID 138722281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).