8-(2-piperazin-1-yl-3H-1,2-benzothiazol-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C18H27N5OS — CID 123293271

IUPAC8-(2-piperazin-1-yl-3H-1,2-benzothiazol-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESc1cc2c(cc1N1CCN3CCOCC3C1)SN(N1CCNCC1)C2
InChIInChI=1S/C18H27N5OS/c1-2-16(21-8-7-20-9-10-24-14-17(20)13-21)11-18-15(1)12-23(25-18)22-5-3-19-4-6-22/h1-2,11,17,19H,3-10,12-14H2
InChIKeyRCTGXCHJVOWVNF-UHFFFAOYSA-N
MW361.52 g/mol
LogP0.85
Rot. Bonds2

About 8-(2-piperazin-1-yl-3H-1,2-benzothiazol-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

8-(2-piperazin-1-yl-3H-1,2-benzothiazol-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 123293271) has the molecular formula C18H27N5OS and a molecular weight of 361.52 g/mol. Its IUPAC name is 8-(2-piperazin-1-yl-3H-1,2-benzothiazol-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name8-(2-piperazin-1-yl-3H-1,2-benzothiazol-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID123293271
Molecular FormulaC18H27N5OS
Molecular Weight361.52 g/mol
Exact Mass361.19
IUPAC Name8-(2-piperazin-1-yl-3H-1,2-benzothiazol-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESc1cc2c(cc1N1CCN3CCOCC3C1)SN(N1CCNCC1)C2
InChIInChI=1S/C18H27N5OS/c1-2-16(21-8-7-20-9-10-24-14-17(20)13-21)11-18-15(1)12-23(25-18)22-5-3-19-4-6-22/h1-2,11,17,19H,3-10,12-14H2
InChIKeyRCTGXCHJVOWVNF-UHFFFAOYSA-N
XLogP0.85
TPSA34.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-piperazin-1-yl-3H-1,2-benzothiazol-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of 8-(2-piperazin-1-yl-3H-1,2-benzothiazol-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 123293271) is 8-(2-piperazin-1-yl-3H-1,2-benzothiazol-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for 8-(2-piperazin-1-yl-3H-1,2-benzothiazol-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for 8-(2-piperazin-1-yl-3H-1,2-benzothiazol-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is c1cc2c(cc1N1CCN3CCOCC3C1)SN(N1CCNCC1)C2.
What is the InChIKey of 8-(2-piperazin-1-yl-3H-1,2-benzothiazol-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is RCTGXCHJVOWVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5OS/c1-2-16(21-8-7-20-9-10-24-14-17(20)13-21)11-18-15(1)12-23(25-18)22-5-3-19-4-6-22/h1-2,11,17,19H,3-10,12-14H2.
What are the key properties of 8-(2-piperazin-1-yl-3H-1,2-benzothiazol-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
8-(2-piperazin-1-yl-3H-1,2-benzothiazol-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 361.52 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-piperazin-1-yl-3H-1,2-benzothiazol-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 123293271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).