N-[3-[(4S)-2-amino-6-(1-hydroxy-1-iodoethyl)-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide

C19H19FIN5O2S — CID 70915897

IUPACN-[3-[(4S)-2-amino-6-(1-hydroxy-1-iodoethyl)-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C=C(C(C)(O)I)SC(N)=N3)c2)cn1
InChIInChI=1S/C19H19FIN5O2S/c1-10-8-24-14(9-23-10)16(27)25-11-4-5-13(20)12(6-11)18(2)7-15(19(3,21)28)29-17(22)26-18/h4-9,28H,1-3H3,(H2,22,26)(H,25,27)/t18-,19?/m0/s1
InChIKeyZOMNTYAUKMFXNC-OYKVQYDMSA-N
MW527.36 g/mol
LogP3.48
Rot. Bonds4

About N-[3-[(4S)-2-amino-6-(1-hydroxy-1-iodoethyl)-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide

N-[3-[(4S)-2-amino-6-(1-hydroxy-1-iodoethyl)-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide (PubChem CID 70915897) has the molecular formula C19H19FIN5O2S and a molecular weight of 527.36 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-6-(1-hydroxy-1-iodoethyl)-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-6-(1-hydroxy-1-iodoethyl)-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
PubChem CID70915897
Molecular FormulaC19H19FIN5O2S
Molecular Weight527.36 g/mol
Exact Mass527.03
IUPAC NameN-[3-[(4S)-2-amino-6-(1-hydroxy-1-iodoethyl)-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C=C(C(C)(O)I)SC(N)=N3)c2)cn1
InChIInChI=1S/C19H19FIN5O2S/c1-10-8-24-14(9-23-10)16(27)25-11-4-5-13(20)12(6-11)18(2)7-15(19(3,21)28)29-17(22)26-18/h4-9,28H,1-3H3,(H2,22,26)(H,25,27)/t18-,19?/m0/s1
InChIKeyZOMNTYAUKMFXNC-OYKVQYDMSA-N
XLogP3.48
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.36
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[methyl(methylsulfinyl)amino]pyrazine-2-carboxamide
CID 143909777
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
CID 50914687
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
N-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-6-oxo-1H-pyrazine-3-carboxamide
CID 71502690
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 59374722
N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-[methyl(methylsulfonyl)amino]pyrazine-2-carboxamide
CID 53242163
(4S)-4-(5-amino-2-fluorophenyl)-6-(2-fluoropropan-2-yl)-4-methyl-1,3-thiazin-2-amine
CID 89097539
N-[3-[(2S)-6-amino-2,5,5-trimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 140946078
5-amino-N-[3-[(1S,7S)-3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl]-4-fluorophenyl]pyridine-2-carboxamide
CID 71202373
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-5-methylpyrazine-2-carboxamide
CID 65436071
N-[3-(5-amino-3-cyclopropyl-2-fluoro-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122512657
N-[3-(2-amino-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-4-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 78166631

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-6-(1-hydroxy-1-iodoethyl)-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-6-(1-hydroxy-1-iodoethyl)-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide (CID 70915897) is N-[3-[(4S)-2-amino-6-(1-hydroxy-1-iodoethyl)-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-6-(1-hydroxy-1-iodoethyl)-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-6-(1-hydroxy-1-iodoethyl)-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C=C(C(C)(O)I)SC(N)=N3)c2)cn1.
What is the InChIKey of N-[3-[(4S)-2-amino-6-(1-hydroxy-1-iodoethyl)-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is ZOMNTYAUKMFXNC-OYKVQYDMSA-N. The full InChI is InChI=1S/C19H19FIN5O2S/c1-10-8-24-14(9-23-10)16(27)25-11-4-5-13(20)12(6-11)18(2)7-15(19(3,21)28)29-17(22)26-18/h4-9,28H,1-3H3,(H2,22,26)(H,25,27)/t18-,19?/m0/s1.
What are the key properties of N-[3-[(4S)-2-amino-6-(1-hydroxy-1-iodoethyl)-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide?
N-[3-[(4S)-2-amino-6-(1-hydroxy-1-iodoethyl)-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 527.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-6-(1-hydroxy-1-iodoethyl)-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 70915897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).