tert-butyl N-[6-(ethylaminomethyl)-5-[2-fluoro-5-[(5-fluoropyridine-2-carbonyl)amino]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-yl]carbamate

C24H30F2N6O5S — CID 137468825

IUPACtert-butyl N-[6-(ethylaminomethyl)-5-[2-fluoro-5-[(5-fluoropyridine-2-carbonyl)amino]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-yl]carbamate
SMILESCCNCC1C(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(NC(=O)OC(C)(C)C)N(C)S1(=O)=O
InChIInChI=1S/C24H30F2N6O5S/c1-6-27-13-19-20(30-22(32(5)38(19,35)36)31-23(34)37-24(2,3)4)16-11-15(8-9-17(16)26)29-21(33)18-10-7-14(25)12-28-18/h7-12,19-20,27H,6,13H2,1-5H3,(H,29,33)(H,30,31,34)
InChIKeyUTYWBVVBMASKAC-UHFFFAOYSA-N
MW552.60 g/mol
LogP2.79
Rot. Bonds6

About tert-butyl N-[6-(ethylaminomethyl)-5-[2-fluoro-5-[(5-fluoropyridine-2-carbonyl)amino]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-yl]carbamate

tert-butyl N-[6-(ethylaminomethyl)-5-[2-fluoro-5-[(5-fluoropyridine-2-carbonyl)amino]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-yl]carbamate (PubChem CID 137468825) has the molecular formula C24H30F2N6O5S and a molecular weight of 552.60 g/mol. Its IUPAC name is tert-butyl N-[6-(ethylaminomethyl)-5-[2-fluoro-5-[(5-fluoropyridine-2-carbonyl)amino]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(ethylaminomethyl)-5-[2-fluoro-5-[(5-fluoropyridine-2-carbonyl)amino]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-yl]carbamate
PubChem CID137468825
Molecular FormulaC24H30F2N6O5S
Molecular Weight552.60 g/mol
Exact Mass552.20
IUPAC Nametert-butyl N-[6-(ethylaminomethyl)-5-[2-fluoro-5-[(5-fluoropyridine-2-carbonyl)amino]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-yl]carbamate
SMILESCCNCC1C(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(NC(=O)OC(C)(C)C)N(C)S1(=O)=O
InChIInChI=1S/C24H30F2N6O5S/c1-6-27-13-19-20(30-22(32(5)38(19,35)36)31-23(34)37-24(2,3)4)16-11-15(8-9-17(16)26)29-21(33)18-10-7-14(25)12-28-18/h7-12,19-20,27H,6,13H2,1-5H3,(H,29,33)(H,30,31,34)
InChIKeyUTYWBVVBMASKAC-UHFFFAOYSA-N
XLogP2.79
TPSA142.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.60
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[6-(ethylaminomethyl)-5-[2-fluoro-5-[(5-fluoropyridine-2-carbonyl)amino]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-yl]carbamate with MolForge

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Related Compounds

N-[3-(3-amino-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 130394739
tert-butyl N-(3-cyclopropyl-4-fluorophenyl)carbamate
CID 130848962
5-(ethylamino)-N-(2,4,6-trifluorophenyl)pyridine-2-carboxamide
CID 104641649
N-[3-(6-acetyl-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 78077554
tert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate
CID 122535441
tert-butyl N-[(5R,10R)-10-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate
CID 137468786
tert-butyl N-[6-[2-(3,5-difluoro-2-pyridinyl)-2-methylpropanoyl]-3-pyridinyl]carbamate
CID 164562642
tert-butyl N-[3-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-fluorophenyl]carbamate
CID 178197079
tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate
CID 126584190
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-(4-fluoro-3-propylphenyl)-5-methoxypyridine-2-carboxamide
CID 126634300
N-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109189536

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(ethylaminomethyl)-5-[2-fluoro-5-[(5-fluoropyridine-2-carbonyl)amino]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(ethylaminomethyl)-5-[2-fluoro-5-[(5-fluoropyridine-2-carbonyl)amino]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-yl]carbamate (CID 137468825) is tert-butyl N-[6-(ethylaminomethyl)-5-[2-fluoro-5-[(5-fluoropyridine-2-carbonyl)amino]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(ethylaminomethyl)-5-[2-fluoro-5-[(5-fluoropyridine-2-carbonyl)amino]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(ethylaminomethyl)-5-[2-fluoro-5-[(5-fluoropyridine-2-carbonyl)amino]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-yl]carbamate is CCNCC1C(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(NC(=O)OC(C)(C)C)N(C)S1(=O)=O.
What is the InChIKey of tert-butyl N-[6-(ethylaminomethyl)-5-[2-fluoro-5-[(5-fluoropyridine-2-carbonyl)amino]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-yl]carbamate?
The InChIKey is UTYWBVVBMASKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N6O5S/c1-6-27-13-19-20(30-22(32(5)38(19,35)36)31-23(34)37-24(2,3)4)16-11-15(8-9-17(16)26)29-21(33)18-10-7-14(25)12-28-18/h7-12,19-20,27H,6,13H2,1-5H3,(H,29,33)(H,30,31,34).
What are the key properties of tert-butyl N-[6-(ethylaminomethyl)-5-[2-fluoro-5-[(5-fluoropyridine-2-carbonyl)amino]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-yl]carbamate?
tert-butyl N-[6-(ethylaminomethyl)-5-[2-fluoro-5-[(5-fluoropyridine-2-carbonyl)amino]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-yl]carbamate has a molecular weight of 552.60 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(ethylaminomethyl)-5-[2-fluoro-5-[(5-fluoropyridine-2-carbonyl)amino]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-yl]carbamate is sourced from PubChem (CID 137468825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).