[(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

C15H21FN4O4S — CID 129050402

IUPAC[(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
SMILESC[C@@]1(c2cc(N)ncc2F)CS(O)(O)[C@@](C)(C2CC2)C(NC(=O)O)=N1
InChIInChI=1S/C15H21FN4O4S/c1-14(9-5-11(17)18-6-10(9)16)7-25(23,24)15(2,8-3-4-8)12(20-14)19-13(21)22/h5-6,8,23-24H,3-4,7H2,1-2H3,(H2,17,18)(H,19,20)(H,21,22)/t14-,15-/m0/s1
InChIKeyLMICWWWYLSQFFN-GJZGRUSLSA-N
MW372.42 g/mol
LogP2.62
Rot. Bonds2

About [(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

[(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 (PubChem CID 129050402) has the molecular formula C15H21FN4O4S and a molecular weight of 372.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID129050402
Molecular FormulaC15H21FN4O4S
Molecular Weight372.42 g/mol
Exact Mass372.13
IUPAC Name[(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
SMILESC[C@@]1(c2cc(N)ncc2F)CS(O)(O)[C@@](C)(C2CC2)C(NC(=O)O)=N1
InChIInChI=1S/C15H21FN4O4S/c1-14(9-5-11(17)18-6-10(9)16)7-25(23,24)15(2,8-3-4-8)12(20-14)19-13(21)22/h5-6,8,23-24H,3-4,7H2,1-2H3,(H2,17,18)(H,19,20)(H,21,22)/t14-,15-/m0/s1
InChIKeyLMICWWWYLSQFFN-GJZGRUSLSA-N
XLogP2.62
TPSA141.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@]1(c2cc(N)ncc2F)CS(O)(O)[C@@](C)(C2CC2)C(NC(=O)O)=N1.
What is the InChIKey of [(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?
The InChIKey is LMICWWWYLSQFFN-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H21FN4O4S/c1-14(9-5-11(17)18-6-10(9)16)7-25(23,24)15(2,8-3-4-8)12(20-14)19-13(21)22/h5-6,8,23-24H,3-4,7H2,1-2H3,(H2,17,18)(H,19,20)(H,21,22)/t14-,15-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 372.42 g/mol, XLogP of 2.62, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 129050402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).