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

C18H22ClN3O3S — CID 124731135

IUPACN-[[(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
SMILESO=C(C[C@@H]1Sc2ccc(Cl)cc2NC1=O)NC[C@@H]1CN2CCC[C@H]2CO1
InChIInChI=1S/C18H22ClN3O3S/c19-11-3-4-15-14(6-11)21-18(24)16(26-15)7-17(23)20-8-13-9-22-5-1-2-12(22)10-25-13/h3-4,6,12-13,16H,1-2,5,7-10H2,(H,20,23)(H,21,24)/t12-,13+,16-/m0/s1
InChIKeyIPYHDHMZUQHRTK-ZENOOKHLSA-N
MW395.91 g/mol
LogP2.12
Rot. Bonds4

About 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

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 (PubChem CID 124731135) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID124731135
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC NameN-[[(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
SMILESO=C(C[C@@H]1Sc2ccc(Cl)cc2NC1=O)NC[C@@H]1CN2CCC[C@H]2CO1
InChIInChI=1S/C18H22ClN3O3S/c19-11-3-4-15-14(6-11)21-18(24)16(26-15)7-17(23)20-8-13-9-22-5-1-2-12(22)10-25-13/h3-4,6,12-13,16H,1-2,5,7-10H2,(H,20,23)(H,21,24)/t12-,13+,16-/m0/s1
InChIKeyIPYHDHMZUQHRTK-ZENOOKHLSA-N
XLogP2.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(cyclobutylmethyl)acetamide
CID 51078953
2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(cyclobutylmethyl)acetamide
CID 33380084
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 26012500
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichlorobenzamide
CID 49097669
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(piperidin-3-ylmethyl)acetamide
CID 119460553
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
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-hydroxybenzamide
CID 78986282
6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 17393034
(2R)-6-chloro-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25388740
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
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]acetamide
CID 24620261
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 119495535

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C[C@@H]1Sc2ccc(Cl)cc2NC1=O)NC[C@@H]1CN2CCC[C@H]2CO1.
What is the InChIKey of 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?
The InChIKey is IPYHDHMZUQHRTK-ZENOOKHLSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c19-11-3-4-15-14(6-11)21-18(24)16(26-15)7-17(23)20-8-13-9-22-5-1-2-12(22)10-25-13/h3-4,6,12-13,16H,1-2,5,7-10H2,(H,20,23)(H,21,24)/t12-,13+,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 395.91 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124731135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).