N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-pyrazol-1-ylpyrazine-2-carboxamide

C19H18FN7OS — CID 59251000

IUPACN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-pyrazol-1-ylpyrazine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3cnc(-n4cccn4)cn3)ccc2F)CCSC(N)=N1
InChIInChI=1S/C19H18FN7OS/c1-19(5-8-29-18(21)26-19)13-9-12(3-4-14(13)20)25-17(28)15-10-23-16(11-22-15)27-7-2-6-24-27/h2-4,6-7,9-11H,5,8H2,1H3,(H2,21,26)(H,25,28)/t19-/m0/s1
InChIKeyOUKRQXJSFMAZTC-IBGZPJMESA-N
MW411.47 g/mol
LogP2.72
Rot. Bonds4

About N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-pyrazol-1-ylpyrazine-2-carboxamide

N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-pyrazol-1-ylpyrazine-2-carboxamide (PubChem CID 59251000) has the molecular formula C19H18FN7OS and a molecular weight of 411.47 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-pyrazol-1-ylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-pyrazol-1-ylpyrazine-2-carboxamide
PubChem CID59251000
Molecular FormulaC19H18FN7OS
Molecular Weight411.47 g/mol
Exact Mass411.13
IUPAC NameN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-pyrazol-1-ylpyrazine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3cnc(-n4cccn4)cn3)ccc2F)CCSC(N)=N1
InChIInChI=1S/C19H18FN7OS/c1-19(5-8-29-18(21)26-19)13-9-12(3-4-14(13)20)25-17(28)15-10-23-16(11-22-15)27-7-2-6-24-27/h2-4,6-7,9-11H,5,8H2,1H3,(H2,21,26)(H,25,28)/t19-/m0/s1
InChIKeyOUKRQXJSFMAZTC-IBGZPJMESA-N
XLogP2.72
TPSA111.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-pyrazol-1-ylpyrazine-2-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-pyrazol-1-ylpyrazine-2-carboxamide (CID 59251000) is N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-pyrazol-1-ylpyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-pyrazol-1-ylpyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-pyrazol-1-ylpyrazine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3cnc(-n4cccn4)cn3)ccc2F)CCSC(N)=N1.
What is the InChIKey of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-pyrazol-1-ylpyrazine-2-carboxamide?
The InChIKey is OUKRQXJSFMAZTC-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18FN7OS/c1-19(5-8-29-18(21)26-19)13-9-12(3-4-14(13)20)25-17(28)15-10-23-16(11-22-15)27-7-2-6-24-27/h2-4,6-7,9-11H,5,8H2,1H3,(H2,21,26)(H,25,28)/t19-/m0/s1.
What are the key properties of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-pyrazol-1-ylpyrazine-2-carboxamide?
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-pyrazol-1-ylpyrazine-2-carboxamide has a molecular weight of 411.47 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-pyrazol-1-ylpyrazine-2-carboxamide is sourced from PubChem (CID 59251000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).