2-[(3S,7S,8aS)-7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol

C19H26N4O2S — CID 154817297

IUPAC2-[(3S,7S,8aS)-7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
SMILESOCC[C@H]1CN2C[C@@H](n3ccnc3-c3nc4c(s3)CCCC4)C[C@H]2CO1
InChIInChI=1S/C19H26N4O2S/c24-8-5-15-11-22-10-13(9-14(22)12-25-15)23-7-6-20-18(23)19-21-16-3-1-2-4-17(16)26-19/h6-7,13-15,24H,1-5,8-12H2/t13-,14-,15-/m0/s1
InChIKeyHUFLQOKLVQICTC-KKUMJFAQSA-N
MW374.51 g/mol
LogP2.28
Rot. Bonds4

About 2-[(3S,7S,8aS)-7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol

2-[(3S,7S,8aS)-7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol (PubChem CID 154817297) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[(3S,7S,8aS)-7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3S,7S,8aS)-7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
PubChem CID154817297
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name2-[(3S,7S,8aS)-7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
SMILESOCC[C@H]1CN2C[C@@H](n3ccnc3-c3nc4c(s3)CCCC4)C[C@H]2CO1
InChIInChI=1S/C19H26N4O2S/c24-8-5-15-11-22-10-13(9-14(22)12-25-15)23-7-6-20-18(23)19-21-16-3-1-2-4-17(16)26-19/h6-7,13-15,24H,1-5,8-12H2/t13-,14-,15-/m0/s1
InChIKeyHUFLQOKLVQICTC-KKUMJFAQSA-N
XLogP2.28
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,7S,8aS)-7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,7S,8aS)-7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
The IUPAC name of 2-[(3S,7S,8aS)-7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol (CID 154817297) is 2-[(3S,7S,8aS)-7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol.
What is the SMILES notation for 2-[(3S,7S,8aS)-7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
The canonical SMILES for 2-[(3S,7S,8aS)-7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol is OCC[C@H]1CN2C[C@@H](n3ccnc3-c3nc4c(s3)CCCC4)C[C@H]2CO1.
What is the InChIKey of 2-[(3S,7S,8aS)-7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
The InChIKey is HUFLQOKLVQICTC-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H26N4O2S/c24-8-5-15-11-22-10-13(9-14(22)12-25-15)23-7-6-20-18(23)19-21-16-3-1-2-4-17(16)26-19/h6-7,13-15,24H,1-5,8-12H2/t13-,14-,15-/m0/s1.
What are the key properties of 2-[(3S,7S,8aS)-7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
2-[(3S,7S,8aS)-7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol has a molecular weight of 374.51 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,7S,8aS)-7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol is sourced from PubChem (CID 154817297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).