2-[(1S)-1-amino-3-methylbutyl]-N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,3-thiazole-4-carboxamide;dihydrochloride

C22H32Cl2N4O2S — CID 163334280

IUPAC2-[(1S)-1-amino-3-methylbutyl]-N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCC(C)C[C@H](N)c1nc(C(=O)N[C@H]2C[C@H]3CO[C@@H](c4ccccc4)CN3C2)cs1.Cl.Cl
InChIInChI=1S/C22H30N4O2S.2ClH/c1-14(2)8-18(23)22-25-19(13-29-22)21(27)24-16-9-17-12-28-20(11-26(17)10-16)15-6-4-3-5-7-15;;/h3-7,13-14,16-18,20H,8-12,23H2,1-2H3,(H,24,27);2*1H/t16-,17-,18-,20+;;/m0../s1
InChIKeyHDEQAALNIWELEK-LPFAGCCFSA-N
MW487.50 g/mol
LogP3.98
Rot. Bonds6

About 2-[(1S)-1-amino-3-methylbutyl]-N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,3-thiazole-4-carboxamide;dihydrochloride

2-[(1S)-1-amino-3-methylbutyl]-N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 163334280) has the molecular formula C22H32Cl2N4O2S and a molecular weight of 487.50 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-methylbutyl]-N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-methylbutyl]-N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID163334280
Molecular FormulaC22H32Cl2N4O2S
Molecular Weight487.50 g/mol
Exact Mass486.16
IUPAC Name2-[(1S)-1-amino-3-methylbutyl]-N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCC(C)C[C@H](N)c1nc(C(=O)N[C@H]2C[C@H]3CO[C@@H](c4ccccc4)CN3C2)cs1.Cl.Cl
InChIInChI=1S/C22H30N4O2S.2ClH/c1-14(2)8-18(23)22-25-19(13-29-22)21(27)24-16-9-17-12-28-20(11-26(17)10-16)15-6-4-3-5-7-15;;/h3-7,13-14,16-18,20H,8-12,23H2,1-2H3,(H,24,27);2*1H/t16-,17-,18-,20+;;/m0../s1
InChIKeyHDEQAALNIWELEK-LPFAGCCFSA-N
XLogP3.98
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-1-amino-3-methylbutyl]-N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,3-thiazole-4-carboxamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-methylbutyl]-N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of 2-[(1S)-1-amino-3-methylbutyl]-N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,3-thiazole-4-carboxamide;dihydrochloride (CID 163334280) is 2-[(1S)-1-amino-3-methylbutyl]-N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-3-methylbutyl]-N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-3-methylbutyl]-N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,3-thiazole-4-carboxamide;dihydrochloride is CC(C)C[C@H](N)c1nc(C(=O)N[C@H]2C[C@H]3CO[C@@H](c4ccccc4)CN3C2)cs1.Cl.Cl.
What is the InChIKey of 2-[(1S)-1-amino-3-methylbutyl]-N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is HDEQAALNIWELEK-LPFAGCCFSA-N. The full InChI is InChI=1S/C22H30N4O2S.2ClH/c1-14(2)8-18(23)22-25-19(13-29-22)21(27)24-16-9-17-12-28-20(11-26(17)10-16)15-6-4-3-5-7-15;;/h3-7,13-14,16-18,20H,8-12,23H2,1-2H3,(H,24,27);2*1H/t16-,17-,18-,20+;;/m0../s1.
What are the key properties of 2-[(1S)-1-amino-3-methylbutyl]-N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,3-thiazole-4-carboxamide;dihydrochloride?
2-[(1S)-1-amino-3-methylbutyl]-N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 487.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-methylbutyl]-N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 163334280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).