(E)-N-(3-methylpentan-2-yloxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine

C24H28N4OS — CID 118081599

IUPAC(E)-N-(3-methylpentan-2-yloxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine
SMILESCCC(C)C(C)O/N=C1\CCCc2ccc(-c3sc(-c4cccnc4)nc3C)nc21
InChIInChI=1S/C24H28N4OS/c1-5-15(2)17(4)29-28-20-10-6-8-18-11-12-21(27-22(18)20)23-16(3)26-24(30-23)19-9-7-13-25-14-19/h7,9,11-15,17H,5-6,8,10H2,1-4H3/b28-20+
InChIKeyZMZHQMKIEHDNEU-VFCFBJKWSA-N
MW420.58 g/mol
LogP6.07
Rot. Bonds6

About (E)-N-(3-methylpentan-2-yloxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine

(E)-N-(3-methylpentan-2-yloxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine (PubChem CID 118081599) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is (E)-N-(3-methylpentan-2-yloxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine.

Molecular Properties

Compound Name(E)-N-(3-methylpentan-2-yloxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine
PubChem CID118081599
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name(E)-N-(3-methylpentan-2-yloxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine
SMILESCCC(C)C(C)O/N=C1\CCCc2ccc(-c3sc(-c4cccnc4)nc3C)nc21
InChIInChI=1S/C24H28N4OS/c1-5-15(2)17(4)29-28-20-10-6-8-18-11-12-21(27-22(18)20)23-16(3)26-24(30-23)19-9-7-13-25-14-19/h7,9,11-15,17H,5-6,8,10H2,1-4H3/b28-20+
InChIKeyZMZHQMKIEHDNEU-VFCFBJKWSA-N
XLogP6.07
TPSA60.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-methylpentan-2-yloxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine?
The IUPAC name of (E)-N-(3-methylpentan-2-yloxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine (CID 118081599) is (E)-N-(3-methylpentan-2-yloxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine.
What is the SMILES notation for (E)-N-(3-methylpentan-2-yloxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine?
The canonical SMILES for (E)-N-(3-methylpentan-2-yloxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine is CCC(C)C(C)O/N=C1\CCCc2ccc(-c3sc(-c4cccnc4)nc3C)nc21.
What is the InChIKey of (E)-N-(3-methylpentan-2-yloxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine?
The InChIKey is ZMZHQMKIEHDNEU-VFCFBJKWSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-5-15(2)17(4)29-28-20-10-6-8-18-11-12-21(27-22(18)20)23-16(3)26-24(30-23)19-9-7-13-25-14-19/h7,9,11-15,17H,5-6,8,10H2,1-4H3/b28-20+.
What are the key properties of (E)-N-(3-methylpentan-2-yloxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine?
(E)-N-(3-methylpentan-2-yloxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine has a molecular weight of 420.58 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-methylpentan-2-yloxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine is sourced from PubChem (CID 118081599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).