tert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate

C19H27FN4O4S — CID 118568275

IUPACtert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(N)ncc2F)CS(=O)(=O)[C@@]1(C)C1CC1
InChIInChI=1S/C19H27FN4O4S/c1-17(2,3)28-16(25)23-15-19(5,11-6-7-11)29(26,27)10-18(4,24-15)12-8-14(21)22-9-13(12)20/h8-9,11H,6-7,10H2,1-5H3,(H2,21,22)(H,23,24,25)/t18-,19-/m0/s1
InChIKeyFRVFTFIOJNGIQU-OALUTQOASA-N
MW426.51 g/mol
LogP2.54
Rot. Bonds2

About tert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate

tert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate (PubChem CID 118568275) has the molecular formula C19H27FN4O4S and a molecular weight of 426.51 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
PubChem CID118568275
Molecular FormulaC19H27FN4O4S
Molecular Weight426.51 g/mol
Exact Mass426.17
IUPAC Nametert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(N)ncc2F)CS(=O)(=O)[C@@]1(C)C1CC1
InChIInChI=1S/C19H27FN4O4S/c1-17(2,3)28-16(25)23-15-19(5,11-6-7-11)29(26,27)10-18(4,24-15)12-8-14(21)22-9-13(12)20/h8-9,11H,6-7,10H2,1-5H3,(H2,21,22)(H,23,24,25)/t18-,19-/m0/s1
InChIKeyFRVFTFIOJNGIQU-OALUTQOASA-N
XLogP2.54
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R,6S)-3-(5-bromo-2-fluoro-3-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 129064733
tert-butyl N-[(3R)-3-(2-bromo-5-fluoro-4-pyridinyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 86715844
[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-1,1-dihydroxy-3,6-dimethyl-2H-1,4-thiazin-5-yl]carbamic acid
CID 129050402
tert-butyl N-[(7R)-7-(5-amino-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-yl]carbamate
CID 86715817
tert-butyl N-[(2S,5R)-2-cyclopropyl-5-[5-fluoro-2-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]-4-pyridinyl]-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]carbamate
CID 118568424
tert-butyl N-[(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388885
4-fluoro-3-[(3R)-5-(methoxycarbonylamino)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]benzoic acid
CID 86715897
tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate
CID 125499635
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388884
tert-butyl N-[(3R,6S)-3-(2,4-difluorophenyl)-6-(3-hydroxyphenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;(3R,6S)-6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane
CID 160698127
tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
CID 135139372
tert-butyl N-[(1S,3R)-3-[2-fluoro-5-(2-trimethylsilylethynyl)phenyl]-3,6,6-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-2H-1,4-thiazin-5-yl]carbamate
CID 140846086

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate (CID 118568275) is tert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2cc(N)ncc2F)CS(=O)(=O)[C@@]1(C)C1CC1.
What is the InChIKey of tert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate?
The InChIKey is FRVFTFIOJNGIQU-OALUTQOASA-N. The full InChI is InChI=1S/C19H27FN4O4S/c1-17(2,3)28-16(25)23-15-19(5,11-6-7-11)29(26,27)10-18(4,24-15)12-8-14(21)22-9-13(12)20/h8-9,11H,6-7,10H2,1-5H3,(H2,21,22)(H,23,24,25)/t18-,19-/m0/s1.
What are the key properties of tert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate?
tert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate has a molecular weight of 426.51 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-3-(2-amino-5-fluoro-4-pyridinyl)-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate is sourced from PubChem (CID 118568275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).