N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-1,3-thiazole-5-carboxamide

C17H19ClN4O2S — CID 155497865

IUPACN-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-1,3-thiazole-5-carboxamide
SMILESNc1ncc(C(=O)N[C@@H]2C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C2)s1
InChIInChI=1S/C17H19ClN4O2S/c18-11-3-1-10(2-4-11)14-8-22-7-12(5-13(22)9-24-14)21-16(23)15-6-20-17(19)25-15/h1-4,6,12-14H,5,7-9H2,(H2,19,20)(H,21,23)/t12-,13+,14-/m1/s1
InChIKeyXOCOZAICDGRVLK-HZSPNIEDSA-N
MW378.89 g/mol
LogP2.32
Rot. Bonds3

About N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-1,3-thiazole-5-carboxamide

N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-1,3-thiazole-5-carboxamide (PubChem CID 155497865) has the molecular formula C17H19ClN4O2S and a molecular weight of 378.89 g/mol. Its IUPAC name is N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-1,3-thiazole-5-carboxamide
PubChem CID155497865
Molecular FormulaC17H19ClN4O2S
Molecular Weight378.89 g/mol
Exact Mass378.09
IUPAC NameN-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-1,3-thiazole-5-carboxamide
SMILESNc1ncc(C(=O)N[C@@H]2C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C2)s1
InChIInChI=1S/C17H19ClN4O2S/c18-11-3-1-10(2-4-11)14-8-22-7-12(5-13(22)9-24-14)21-16(23)15-6-20-17(19)25-15/h1-4,6,12-14H,5,7-9H2,(H2,19,20)(H,21,23)/t12-,13+,14-/m1/s1
InChIKeyXOCOZAICDGRVLK-HZSPNIEDSA-N
XLogP2.32
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,6-dimethylpyridine-3-carboxamide
CID 155508939
N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-methylpyrazolo[4,5-b]pyridine-6-carboxamide
CID 162631237
4-acetamido-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]benzamide
CID 155500397
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-hydroxycyclohexane-1-carboxamide
CID 155501075
N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 155505591
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 154822709
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(dimethylcarbamoylamino)acetamide
CID 155500489
N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide
CID 155492381
(2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide
CID 155505751
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzamide
CID 155501366
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(methanesulfonamido)acetamide
CID 154815764
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 155493900

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-1,3-thiazole-5-carboxamide (CID 155497865) is N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-1,3-thiazole-5-carboxamide is Nc1ncc(C(=O)N[C@@H]2C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C2)s1.
What is the InChIKey of N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-1,3-thiazole-5-carboxamide?
The InChIKey is XOCOZAICDGRVLK-HZSPNIEDSA-N. The full InChI is InChI=1S/C17H19ClN4O2S/c18-11-3-1-10(2-4-11)14-8-22-7-12(5-13(22)9-24-14)21-16(23)15-6-20-17(19)25-15/h1-4,6,12-14H,5,7-9H2,(H2,19,20)(H,21,23)/t12-,13+,14-/m1/s1.
What are the key properties of N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-1,3-thiazole-5-carboxamide?
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-1,3-thiazole-5-carboxamide has a molecular weight of 378.89 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-amino-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155497865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).