7-ethyl-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C20H18FN5OS2 — CID 133477332

IUPAC7-ethyl-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NC3CCCc4sc(-c5ccc(F)cc5)nc43)sc2n1
InChIInChI=1S/C20H18FN5OS2/c1-2-13-10-16(27)26-20(22-13)29-19(25-26)23-14-4-3-5-15-17(14)24-18(28-15)11-6-8-12(21)9-7-11/h6-10,14H,2-5H2,1H3,(H,23,25)
InChIKeyOSYYNNHULKADPR-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.47
Rot. Bonds4

About 7-ethyl-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-ethyl-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133477332) has the molecular formula C20H18FN5OS2 and a molecular weight of 427.53 g/mol. Its IUPAC name is 7-ethyl-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-ethyl-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133477332
Molecular FormulaC20H18FN5OS2
Molecular Weight427.53 g/mol
Exact Mass427.09
IUPAC Name7-ethyl-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NC3CCCc4sc(-c5ccc(F)cc5)nc43)sc2n1
InChIInChI=1S/C20H18FN5OS2/c1-2-13-10-16(27)26-20(22-13)29-19(25-26)23-14-4-3-5-15-17(14)24-18(28-15)11-6-8-12(21)9-7-11/h6-10,14H,2-5H2,1H3,(H,23,25)
InChIKeyOSYYNNHULKADPR-UHFFFAOYSA-N
XLogP4.47
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-ethyl-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975528
2-(4-fluorophenyl)-N-(6-fluoro-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 133477326
2-(4-fluorophenyl)-N-[(1-methylimidazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 126803267
1-(2,5-dimethylpyrazol-3-yl)-3-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea
CID 146089566
2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133302394
2-(4-fluorophenyl)-N-(6-methylpyrazin-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 133477344
1-[4-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]cyclohexyl]pyrrolidine-2,5-dione
CID 133417730
4-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]cyclohexane-1-carboxylic acid
CID 122032933
2-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133439043
1-(6-fluoro-2-methyl-3-pyridinyl)-3-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea
CID 146095750
2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133363343
7-ethyl-2-[3-(2-hydroxycyclohexyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133384961

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-ethyl-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133477332) is 7-ethyl-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-ethyl-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-ethyl-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(NC3CCCc4sc(-c5ccc(F)cc5)nc43)sc2n1.
What is the InChIKey of 7-ethyl-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OSYYNNHULKADPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5OS2/c1-2-13-10-16(27)26-20(22-13)29-19(25-26)23-14-4-3-5-15-17(14)24-18(28-15)11-6-8-12(21)9-7-11/h6-10,14H,2-5H2,1H3,(H,23,25).
What are the key properties of 7-ethyl-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-ethyl-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 427.53 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-[[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133477332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).