3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

C16H21N3O3S — CID 122563608

IUPAC3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESO=C(NCc1csc2c1CCCC2)N1CCN2C(=O)OCC2C1
InChIInChI=1S/C16H21N3O3S/c20-15(18-5-6-19-12(8-18)9-22-16(19)21)17-7-11-10-23-14-4-2-1-3-13(11)14/h10,12H,1-9H2,(H,17,20)
InChIKeyJCMUWKPRDUNXRV-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.97
Rot. Bonds2

About 3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (PubChem CID 122563608) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
PubChem CID122563608
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESO=C(NCc1csc2c1CCCC2)N1CCN2C(=O)OCC2C1
InChIInChI=1S/C16H21N3O3S/c20-15(18-5-6-19-12(8-18)9-22-16(19)21)17-7-11-10-23-14-4-2-1-3-13(11)14/h10,12H,1-9H2,(H,17,20)
InChIKeyJCMUWKPRDUNXRV-UHFFFAOYSA-N
XLogP1.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The IUPAC name of 3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (CID 122563608) is 3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.
What is the SMILES notation for 3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The canonical SMILES for 3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is O=C(NCc1csc2c1CCCC2)N1CCN2C(=O)OCC2C1.
What is the InChIKey of 3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The InChIKey is JCMUWKPRDUNXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c20-15(18-5-6-19-12(8-18)9-22-16(19)21)17-7-11-10-23-14-4-2-1-3-13(11)14/h10,12H,1-9H2,(H,17,20).
What are the key properties of 3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide has a molecular weight of 335.43 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is sourced from PubChem (CID 122563608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).