1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol;ethane

C23H37N4OPS — CID 172596136

IUPAC1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol;ethane
SMILESC/C=C1C(=N\C(C)CC)\C=C(P)c2nc(SCC)nc(N3CCC(O)CC3)c2\1.CC
InChIInChI=1S/C21H31N4OPS.C2H6/c1-5-13(4)22-16-12-17(27)19-18(15(16)6-2)20(24-21(23-19)28-7-3)25-10-8-14(26)9-11-25;1-2/h6,12-14,26H,5,7-11,27H2,1-4H3;1-2H3/b15-6+,22-16+;
InChIKeyDPXUBKTTWHLCAC-RLJORCSWSA-N
MW448.62 g/mol
LogP5.45
Rot. Bonds5

About 1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol;ethane

1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol;ethane (PubChem CID 172596136) has the molecular formula C23H37N4OPS and a molecular weight of 448.62 g/mol. Its IUPAC name is 1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol;ethane.

Molecular Properties

Compound Name1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol;ethane
PubChem CID172596136
Molecular FormulaC23H37N4OPS
Molecular Weight448.62 g/mol
Exact Mass448.24
IUPAC Name1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol;ethane
SMILESC/C=C1C(=N\C(C)CC)\C=C(P)c2nc(SCC)nc(N3CCC(O)CC3)c2\1.CC
InChIInChI=1S/C21H31N4OPS.C2H6/c1-5-13(4)22-16-12-17(27)19-18(15(16)6-2)20(24-21(23-19)28-7-3)25-10-8-14(26)9-11-25;1-2/h6,12-14,26H,5,7-11,27H2,1-4H3;1-2H3/b15-6+,22-16+;
InChIKeyDPXUBKTTWHLCAC-RLJORCSWSA-N
XLogP5.45
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.62
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-fluoroquinazolin-4-yl]piperidin-3-ol
CID 172596279
1-(6-Bromo-8,9-dimethyl-3-methylsulfanyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)pyrrolidin-3-ol
CID 172596287
1-[6-Bromo-3-[ethyl-bis(sulfanyl)-lambda4-sulfanyl]-5,8,9-trimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]piperidin-3-ol
CID 172596293
1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]piperidin-3-ol
CID 172596590
1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol
CID 172596137

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol;ethane?
The IUPAC name of 1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol;ethane (CID 172596136) is 1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol;ethane.
What is the SMILES notation for 1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol;ethane?
The canonical SMILES for 1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol;ethane is C/C=C1C(=N\C(C)CC)\C=C(P)c2nc(SCC)nc(N3CCC(O)CC3)c2\1.CC.
What is the InChIKey of 1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol;ethane?
The InChIKey is DPXUBKTTWHLCAC-RLJORCSWSA-N. The full InChI is InChI=1S/C21H31N4OPS.C2H6/c1-5-13(4)22-16-12-17(27)19-18(15(16)6-2)20(24-21(23-19)28-7-3)25-10-8-14(26)9-11-25;1-2/h6,12-14,26H,5,7-11,27H2,1-4H3;1-2H3/b15-6+,22-16+;.
What are the key properties of 1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol;ethane?
1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol;ethane has a molecular weight of 448.62 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-phosphanylquinazolin-4-yl]piperidin-4-ol;ethane is sourced from PubChem (CID 172596136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).