4-(4-ethylpiperazine-1-carbonyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-trien-3-one

C18H24N4O2S — CID 53029307

IUPAC4-(4-ethylpiperazine-1-carbonyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-trien-3-one
SMILESCCN1CCN(C(=O)c2cnc3sc4c(n3c2=O)CCCCC4)CC1
InChIInChI=1S/C18H24N4O2S/c1-2-20-8-10-21(11-9-20)16(23)13-12-19-18-22(17(13)24)14-6-4-3-5-7-15(14)25-18/h12H,2-11H2,1H3
InChIKeyOAFSXRPLHJIYGD-UHFFFAOYSA-N
MW360.48 g/mol
LogP1.80
Rot. Bonds2

About 4-(4-ethylpiperazine-1-carbonyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-trien-3-one

4-(4-ethylpiperazine-1-carbonyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-trien-3-one (PubChem CID 53029307) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 4-(4-ethylpiperazine-1-carbonyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-trien-3-one.

Molecular Properties

Compound Name4-(4-ethylpiperazine-1-carbonyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-trien-3-one
PubChem CID53029307
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name4-(4-ethylpiperazine-1-carbonyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-trien-3-one
SMILESCCN1CCN(C(=O)c2cnc3sc4c(n3c2=O)CCCCC4)CC1
InChIInChI=1S/C18H24N4O2S/c1-2-20-8-10-21(11-9-20)16(23)13-12-19-18-22(17(13)24)14-6-4-3-5-7-15(14)25-18/h12H,2-11H2,1H3
InChIKeyOAFSXRPLHJIYGD-UHFFFAOYSA-N
XLogP1.80
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide
CID 53029332
dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 17248468
4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575211
N-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029298
N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575235
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 92650514
12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53008088
(4-amino-6-methyl-3-pyridinyl)-(4-ethylpiperazin-1-yl)methanone
CID 81236941
11-methyl-7-thia-1,9-diazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene
CID 83086225
4-oxo-N-(2-phenylsulfanylphenyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 17248461
N-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029296
2,3-dimethyl-6-(morpholine-4-carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 99821358

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazine-1-carbonyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-trien-3-one?
The IUPAC name of 4-(4-ethylpiperazine-1-carbonyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-trien-3-one (CID 53029307) is 4-(4-ethylpiperazine-1-carbonyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-trien-3-one.
What is the SMILES notation for 4-(4-ethylpiperazine-1-carbonyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-trien-3-one?
The canonical SMILES for 4-(4-ethylpiperazine-1-carbonyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-trien-3-one is CCN1CCN(C(=O)c2cnc3sc4c(n3c2=O)CCCCC4)CC1.
What is the InChIKey of 4-(4-ethylpiperazine-1-carbonyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-trien-3-one?
The InChIKey is OAFSXRPLHJIYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-2-20-8-10-21(11-9-20)16(23)13-12-19-18-22(17(13)24)14-6-4-3-5-7-15(14)25-18/h12H,2-11H2,1H3.
What are the key properties of 4-(4-ethylpiperazine-1-carbonyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-trien-3-one?
4-(4-ethylpiperazine-1-carbonyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-trien-3-one has a molecular weight of 360.48 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazine-1-carbonyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-trien-3-one is sourced from PubChem (CID 53029307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).