2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

C16H23N3OS — CID 79919407

IUPAC2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCC1CN2CCCCC2CN1c1nc2c(s1)CCCC2=O
InChIInChI=1S/C16H23N3OS/c1-11-9-18-8-3-2-5-12(18)10-19(11)16-17-15-13(20)6-4-7-14(15)21-16/h11-12H,2-10H2,1H3
InChIKeyBBKWNJOTPZNNQE-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.73
Rot. Bonds1

About 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 79919407) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID79919407
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCC1CN2CCCCC2CN1c1nc2c(s1)CCCC2=O
InChIInChI=1S/C16H23N3OS/c1-11-9-18-8-3-2-5-12(18)10-19(11)16-17-15-13(20)6-4-7-14(15)21-16/h11-12H,2-10H2,1H3
InChIKeyBBKWNJOTPZNNQE-UHFFFAOYSA-N
XLogP2.73
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 79919407) is 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is CC1CN2CCCCC2CN1c1nc2c(s1)CCCC2=O.
What is the InChIKey of 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is BBKWNJOTPZNNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-11-9-18-8-3-2-5-12(18)10-19(11)16-17-15-13(20)6-4-7-14(15)21-16/h11-12H,2-10H2,1H3.
What are the key properties of 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 305.45 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 79919407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).