1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone

C12H19N5OS — CID 80623450

IUPAC1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone
SMILESCNc1nnc(C(=O)N2CCN3CCCCC3C2)s1
InChIInChI=1S/C12H19N5OS/c1-13-12-15-14-10(19-12)11(18)17-7-6-16-5-3-2-4-9(16)8-17/h9H,2-8H2,1H3,(H,13,15)
InChIKeyITPQJADNHWJNOV-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.89
Rot. Bonds2

About 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone

1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone (PubChem CID 80623450) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone.

Molecular Properties

Compound Name1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone
PubChem CID80623450
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone
SMILESCNc1nnc(C(=O)N2CCN3CCCCC3C2)s1
InChIInChI=1S/C12H19N5OS/c1-13-12-15-14-10(19-12)11(18)17-7-6-16-5-3-2-4-9(16)8-17/h9H,2-8H2,1H3,(H,13,15)
InChIKeyITPQJADNHWJNOV-UHFFFAOYSA-N
XLogP0.89
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(propylamino)-1,3,4-thiadiazol-2-yl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 80619244
(4-cyclopentylpiperazin-1-yl)-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methanone
CID 80619747
(4-ethyl-3-methylpiperazin-1-yl)-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone
CID 80617321
[5-(methylamino)-1,3,4-thiadiazol-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 80615425
[5-(methylamino)-1,3,4-thiadiazol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 80614899
(5-chloro-1,3,4-thiadiazol-2-yl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 80619318
3-azabicyclo[3.3.1]nonan-3-yl-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone
CID 114196780
[5-(methylamino)-1,3,4-thiadiazol-2-yl]-(2-methylmorpholin-4-yl)methanone
CID 80616219
[5-(methylamino)-1,3,4-thiadiazol-2-yl]-(4-methylsulfanylpiperidin-1-yl)methanone
CID 114238331
(2-ethylpiperidin-1-yl)-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone
CID 80615804
[5-(ethylamino)-1,3,4-thiadiazol-2-yl]-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 80619246
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 78942270

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone?
The IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone (CID 80623450) is 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone.
What is the SMILES notation for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone?
The canonical SMILES for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone is CNc1nnc(C(=O)N2CCN3CCCCC3C2)s1.
What is the InChIKey of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone?
The InChIKey is ITPQJADNHWJNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-13-12-15-14-10(19-12)11(18)17-7-6-16-5-3-2-4-9(16)8-17/h9H,2-8H2,1H3,(H,13,15).
What are the key properties of 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone?
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone has a molecular weight of 281.38 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[5-(methylamino)-1,3,4-thiadiazol-2-yl]methanone is sourced from PubChem (CID 80623450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).