N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(propan-2-ylideneamino)oxypyrazine-2-carboxamide

C19H22N6O2S — CID 59250305

IUPACN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(propan-2-ylideneamino)oxypyrazine-2-carboxamide
SMILESCC(C)=NOc1cnc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1
InChIInChI=1S/C19H22N6O2S/c1-12(2)25-27-16-11-21-15(10-22-16)17(26)23-14-6-4-5-13(9-14)19(3)7-8-28-18(20)24-19/h4-6,9-11H,7-8H2,1-3H3,(H2,20,24)(H,23,26)/t19-/m0/s1
InChIKeyOPIBMBQJVLWFNO-IBGZPJMESA-N
MW398.49 g/mol
LogP3.17
Rot. Bonds5

About N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(propan-2-ylideneamino)oxypyrazine-2-carboxamide

N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(propan-2-ylideneamino)oxypyrazine-2-carboxamide (PubChem CID 59250305) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(propan-2-ylideneamino)oxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(propan-2-ylideneamino)oxypyrazine-2-carboxamide
PubChem CID59250305
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC NameN-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(propan-2-ylideneamino)oxypyrazine-2-carboxamide
SMILESCC(C)=NOc1cnc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1
InChIInChI=1S/C19H22N6O2S/c1-12(2)25-27-16-11-21-15(10-22-16)17(26)23-14-6-4-5-13(9-14)19(3)7-8-28-18(20)24-19/h4-6,9-11H,7-8H2,1-3H3,(H2,20,24)(H,23,26)/t19-/m0/s1
InChIKeyOPIBMBQJVLWFNO-IBGZPJMESA-N
XLogP3.17
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-phenylmethoxypyrazine-2-carboxamide
CID 59250975
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-ethylpyrazine-2-carboxamide
CID 59250509
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(2-amino-2-oxoethoxy)pyridine-2-carboxamide
CID 59250921
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-5-butylpyridine-2-carboxamide
CID 71083474
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)phenyl]-1-chloropyrrole-2-carboxamide
CID 71083457
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-4,5-difluorophenyl]-5-ethoxypyrazine-2-carboxamide
CID 68943180
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(oxetan-2-ylmethoxy)pyrazine-2-carboxamide
CID 59250583
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
CID 161160531
N-[4-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-2-pyridinyl]-5-chloropyridine-2-carboxamide
CID 59250351
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-1-(5-pent-3-ynoxypyrazin-2-yl)ethanone
CID 159565432
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 59374722
4-[3-(benzylamino)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride
CID 169423891

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(propan-2-ylideneamino)oxypyrazine-2-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(propan-2-ylideneamino)oxypyrazine-2-carboxamide (CID 59250305) is N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(propan-2-ylideneamino)oxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(propan-2-ylideneamino)oxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(propan-2-ylideneamino)oxypyrazine-2-carboxamide is CC(C)=NOc1cnc(C(=O)Nc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1.
What is the InChIKey of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(propan-2-ylideneamino)oxypyrazine-2-carboxamide?
The InChIKey is OPIBMBQJVLWFNO-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-12(2)25-27-16-11-21-15(10-22-16)17(26)23-14-6-4-5-13(9-14)19(3)7-8-28-18(20)24-19/h4-6,9-11H,7-8H2,1-3H3,(H2,20,24)(H,23,26)/t19-/m0/s1.
What are the key properties of N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(propan-2-ylideneamino)oxypyrazine-2-carboxamide?
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-(propan-2-ylideneamino)oxypyrazine-2-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 3.17, 5 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]phenyl]-5-(propan-2-ylideneamino)oxypyrazine-2-carboxamide is sourced from PubChem (CID 59250305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).