N-[3-[(4S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-(hydroxymethyl)phenyl]-5-chloropyridine-2-carboxamide

C21H24ClFN4O3S — CID 118885012

IUPACN-[3-[(4S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-(hydroxymethyl)phenyl]-5-chloropyridine-2-carboxamide
SMILESCC1[C@@](C)(CO)SC(N)=N[C@]1(C)c1cc(NC(=O)c2ccc(Cl)cn2)cc(CO)c1F
InChIInChI=1S/C21H24ClFN4O3S/c1-11-20(2,10-29)31-19(24)27-21(11,3)15-7-14(6-12(9-28)17(15)23)26-18(30)16-5-4-13(22)8-25-16/h4-8,11,28-29H,9-10H2,1-3H3,(H2,24,27)(H,26,30)/t11?,20-,21+/m1/s1
InChIKeyWPWXLLXQLSRXSU-MJIHYJAMSA-N
MW466.97 g/mol
LogP3.28
Rot. Bonds5

About N-[3-[(4S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-(hydroxymethyl)phenyl]-5-chloropyridine-2-carboxamide

N-[3-[(4S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-(hydroxymethyl)phenyl]-5-chloropyridine-2-carboxamide (PubChem CID 118885012) has the molecular formula C21H24ClFN4O3S and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[3-[(4S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-(hydroxymethyl)phenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-(hydroxymethyl)phenyl]-5-chloropyridine-2-carboxamide
PubChem CID118885012
Molecular FormulaC21H24ClFN4O3S
Molecular Weight466.97 g/mol
Exact Mass466.12
IUPAC NameN-[3-[(4S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-(hydroxymethyl)phenyl]-5-chloropyridine-2-carboxamide
SMILESCC1[C@@](C)(CO)SC(N)=N[C@]1(C)c1cc(NC(=O)c2ccc(Cl)cn2)cc(CO)c1F
InChIInChI=1S/C21H24ClFN4O3S/c1-11-20(2,10-29)31-19(24)27-21(11,3)15-7-14(6-12(9-28)17(15)23)26-18(30)16-5-4-13(22)8-25-16/h4-8,11,28-29H,9-10H2,1-3H3,(H2,24,27)(H,26,30)/t11?,20-,21+/m1/s1
InChIKeyWPWXLLXQLSRXSU-MJIHYJAMSA-N
XLogP3.28
TPSA120.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-(hydroxymethyl)phenyl]-5-chloropyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(1S,5R,6S)-3-amino-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 118866032
N-[3-[(4S,5S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 126488369
[(4S,5S,6S)-2-amino-4-(5-amino-2,3-difluorophenyl)-4,5,6-trimethyl-5H-1,3-thiazin-6-yl]methanol
CID 118884795
5-chloro-N-[4-fluoro-3-(hydroxymethyl)phenyl]pyridine-2-carboxamide
CID 90238140
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-6-(hydroxymethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 130435309
N-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 130435270
(4S,6S)-2-amino-4-[2,3-difluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N,4,5,6-tetramethyl-5H-1,3-thiazine-6-carboxamide
CID 126488807
(4S,5S,6S)-2-amino-4-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide
CID 126488573
8-[3-[(4S,5S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 118884794
methyl (1S,5S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 118885002
N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide
CID 126488277
N-[3-[(4S,5S,6S)-2-amino-6-(methoxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-methylphenyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide
CID 126488636

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-(hydroxymethyl)phenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(4S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-(hydroxymethyl)phenyl]-5-chloropyridine-2-carboxamide (CID 118885012) is N-[3-[(4S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-(hydroxymethyl)phenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-(hydroxymethyl)phenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-(hydroxymethyl)phenyl]-5-chloropyridine-2-carboxamide is CC1[C@@](C)(CO)SC(N)=N[C@]1(C)c1cc(NC(=O)c2ccc(Cl)cn2)cc(CO)c1F.
What is the InChIKey of N-[3-[(4S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-(hydroxymethyl)phenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is WPWXLLXQLSRXSU-MJIHYJAMSA-N. The full InChI is InChI=1S/C21H24ClFN4O3S/c1-11-20(2,10-29)31-19(24)27-21(11,3)15-7-14(6-12(9-28)17(15)23)26-18(30)16-5-4-13(22)8-25-16/h4-8,11,28-29H,9-10H2,1-3H3,(H2,24,27)(H,26,30)/t11?,20-,21+/m1/s1.
What are the key properties of N-[3-[(4S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-(hydroxymethyl)phenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(4S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-(hydroxymethyl)phenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 466.97 g/mol, XLogP of 3.28, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-(hydroxymethyl)phenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 118885012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).