N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide

C16H21ClN2O2S — CID 95305391

IUPACN-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(Cl)cc1)NC[C@@H]1CN2CCC[C@@H]2CO1
InChIInChI=1S/C16H21ClN2O2S/c17-12-3-5-15(6-4-12)22-11-16(20)18-8-14-9-19-7-1-2-13(19)10-21-14/h3-6,13-14H,1-2,7-11H2,(H,18,20)/t13-,14-/m1/s1
InChIKeyXUEXQVQUQXWKAO-ZIAGYGMSSA-N
MW340.88 g/mol
LogP2.41
Rot. Bonds5

About N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide

N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 95305391) has the molecular formula C16H21ClN2O2S and a molecular weight of 340.88 g/mol. Its IUPAC name is N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide
PubChem CID95305391
Molecular FormulaC16H21ClN2O2S
Molecular Weight340.88 g/mol
Exact Mass340.10
IUPAC NameN-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(Cl)cc1)NC[C@@H]1CN2CCC[C@@H]2CO1
InChIInChI=1S/C16H21ClN2O2S/c17-12-3-5-15(6-4-12)22-11-16(20)18-8-14-9-19-7-1-2-13(19)10-21-14/h3-6,13-14H,1-2,7-11H2,(H,18,20)/t13-,14-/m1/s1
InChIKeyXUEXQVQUQXWKAO-ZIAGYGMSSA-N
XLogP2.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide with MolForge

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Related Compounds

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichlorobenzamide
CID 49097669
2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxan-2-yl]methyl]acetamide
CID 94201113
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-hydroxybenzamide
CID 78986282
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-naphthalen-2-ylacetamide
CID 95157631
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 94890581
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-propan-2-ylbenzamide
CID 94824932
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 94890595
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(trifluoromethylsulfanyl)benzamide
CID 52532989
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 124731135
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide
CID 94817812
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 79082168
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(methylamino)propanamide
CID 79083336

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide?
The IUPAC name of N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide (CID 95305391) is N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide?
The canonical SMILES for N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide is O=C(CSc1ccc(Cl)cc1)NC[C@@H]1CN2CCC[C@@H]2CO1.
What is the InChIKey of N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide?
The InChIKey is XUEXQVQUQXWKAO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H21ClN2O2S/c17-12-3-5-15(6-4-12)22-11-16(20)18-8-14-9-19-7-1-2-13(19)10-21-14/h3-6,13-14H,1-2,7-11H2,(H,18,20)/t13-,14-/m1/s1.
What are the key properties of N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide?
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 340.88 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 95305391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).