2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C15H14N4O3S — CID 18166989

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(NCCc3ccc4c(c3)OCO4)sc2n1
InChIInChI=1S/C15H14N4O3S/c1-9-6-13(20)19-15(17-9)23-14(18-19)16-5-4-10-2-3-11-12(7-10)22-8-21-11/h2-3,6-7H,4-5,8H2,1H3,(H,16,18)
InChIKeyASKZKHRKMCCNPA-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.84
Rot. Bonds4

About 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 18166989) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID18166989
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(NCCc3ccc4c(c3)OCO4)sc2n1
InChIInChI=1S/C15H14N4O3S/c1-9-6-13(20)19-15(17-9)23-14(18-19)16-5-4-10-2-3-11-12(7-10)22-8-21-11/h2-3,6-7H,4-5,8H2,1H3,(H,16,18)
InChIKeyASKZKHRKMCCNPA-UHFFFAOYSA-N
XLogP1.84
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18147077
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 133358618
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 133358615
1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136120
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109329427
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-ethyl-1,3-thiazol-2-amine
CID 62962812
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-methylpyridin-2-amine
CID 60876054
2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]amino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 94022452
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 78905048
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918699

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 18166989) is 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(NCCc3ccc4c(c3)OCO4)sc2n1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ASKZKHRKMCCNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-9-6-13(20)19-15(17-9)23-14(18-19)16-5-4-10-2-3-11-12(7-10)22-8-21-11/h2-3,6-7H,4-5,8H2,1H3,(H,16,18).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 330.37 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 18166989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).