4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]morpholine

C19H28N4OS — CID 42803173

IUPAC4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]morpholine
SMILESCCN1CCc2c(sc3nc(CC(C)C)nc(N4CCOCC4)c23)C1
InChIInChI=1S/C19H28N4OS/c1-4-22-6-5-14-15(12-22)25-19-17(14)18(23-7-9-24-10-8-23)20-16(21-19)11-13(2)3/h13H,4-12H2,1-3H3
InChIKeyMHCYMAXVFAJRAA-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.10
Rot. Bonds4

About 4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]morpholine

4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]morpholine (PubChem CID 42803173) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]morpholine.

Molecular Properties

Compound Name4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]morpholine
PubChem CID42803173
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]morpholine
SMILESCCN1CCc2c(sc3nc(CC(C)C)nc(N4CCOCC4)c23)C1
InChIInChI=1S/C19H28N4OS/c1-4-22-6-5-14-15(12-22)25-19-17(14)18(23-7-9-24-10-8-23)20-16(21-19)11-13(2)3/h13H,4-12H2,1-3H3
InChIKeyMHCYMAXVFAJRAA-UHFFFAOYSA-N
XLogP3.10
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]morpholine with MolForge

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide
CID 42800245
N-(3,4-dimethylphenyl)-4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]piperazine-1-carboxamide
CID 42800229
4-[2-[(2R)-butan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]morpholine
CID 93122778
4-[(7R)-2-[(2R)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]morpholine
CID 97499671
4-[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]morpholine
CID 2686442
(7R)-7-methyl-2-(2-methylpropyl)-4-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 93122812
[4-(5,11-diethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 42800168
1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 42800126
(4-bromophenyl)-[4-(5,11-diethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone
CID 42800177
4-(2-butyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine
CID 24715434
4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)morpholine
CID 755725
5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
CID 42800256

Frequently Asked Questions

What is the IUPAC name of 4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]morpholine?
The IUPAC name of 4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]morpholine (CID 42803173) is 4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]morpholine.
What is the SMILES notation for 4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]morpholine?
The canonical SMILES for 4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]morpholine is CCN1CCc2c(sc3nc(CC(C)C)nc(N4CCOCC4)c23)C1.
What is the InChIKey of 4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]morpholine?
The InChIKey is MHCYMAXVFAJRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-4-22-6-5-14-15(12-22)25-19-17(14)18(23-7-9-24-10-8-23)20-16(21-19)11-13(2)3/h13H,4-12H2,1-3H3.
What are the key properties of 4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]morpholine?
4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]morpholine has a molecular weight of 360.53 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11-ethyl-5-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]morpholine is sourced from PubChem (CID 42803173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).