(2Z,4Z,6E)-5-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]methyl]-3-(1-pyridin-4-ylethoxy)nona-2,4,6-trien-2-amine

C26H36N4OS — CID 167134898

IUPAC(2Z,4Z,6E)-5-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]methyl]-3-(1-pyridin-4-ylethoxy)nona-2,4,6-trien-2-amine
SMILESCC/C=C/C(=C\C(OC(C)c1ccncc1)=C(/C)N)Cc1cnc(C2CCN(C)CC2)s1
InChIInChI=1S/C26H36N4OS/c1-5-6-7-21(16-24-18-29-26(32-24)23-10-14-30(4)15-11-23)17-25(19(2)27)31-20(3)22-8-12-28-13-9-22/h6-9,12-13,17-18,20,23H,5,10-11,14-16,27H2,1-4H3/b7-6+,21-17+,25-19-
InChIKeyLBIIHQLICYDHCV-STTXQYISSA-N
MW452.67 g/mol
LogP5.75
Rot. Bonds9

About (2Z,4Z,6E)-5-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]methyl]-3-(1-pyridin-4-ylethoxy)nona-2,4,6-trien-2-amine

(2Z,4Z,6E)-5-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]methyl]-3-(1-pyridin-4-ylethoxy)nona-2,4,6-trien-2-amine (PubChem CID 167134898) has the molecular formula C26H36N4OS and a molecular weight of 452.67 g/mol. Its IUPAC name is (2Z,4Z,6E)-5-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]methyl]-3-(1-pyridin-4-ylethoxy)nona-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2Z,4Z,6E)-5-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]methyl]-3-(1-pyridin-4-ylethoxy)nona-2,4,6-trien-2-amine
PubChem CID167134898
Molecular FormulaC26H36N4OS
Molecular Weight452.67 g/mol
Exact Mass452.26
IUPAC Name(2Z,4Z,6E)-5-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]methyl]-3-(1-pyridin-4-ylethoxy)nona-2,4,6-trien-2-amine
SMILESCC/C=C/C(=C\C(OC(C)c1ccncc1)=C(/C)N)Cc1cnc(C2CCN(C)CC2)s1
InChIInChI=1S/C26H36N4OS/c1-5-6-7-21(16-24-18-29-26(32-24)23-10-14-30(4)15-11-23)17-25(19(2)27)31-20(3)22-8-12-28-13-9-22/h6-9,12-13,17-18,20,23H,5,10-11,14-16,27H2,1-4H3/b7-6+,21-17+,25-19-
InChIKeyLBIIHQLICYDHCV-STTXQYISSA-N
XLogP5.75
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.67
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4Z,6E)-5-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]methyl]-3-(1-pyridin-4-ylethoxy)nona-2,4,6-trien-2-amine with MolForge

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Launch Full Analysis

Related Compounds

5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-N-(1-pyridin-4-ylethyl)pyridine-2,3-diamine
CID 170057226
5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-(2-pyridin-4-ylpropan-2-yloxy)pyridin-2-amine
CID 159064784
2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]acetic acid
CID 115089869
2-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]propan-1-amine
CID 115089931
1-[2-(1-ethylpyrrolidin-3-yl)-1,3-thiazol-5-yl]propan-2-one
CID 115089794
N-methyl-1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]ethanamine
CID 115089955
2-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-5-yl]ethanol
CID 115089907
N-methyl-1-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]propan-2-amine
CID 115089845
1-(2-cyclohexyl-1,3-thiazol-5-yl)propan-2-ol
CID 115091994
2-[2-(1-ethylpiperidin-4-yl)-1,3-thiazol-5-yl]ethanamine
CID 115089977
[2-(1-propan-2-ylpyrrolidin-3-yl)-1,3-thiazol-5-yl]methanol
CID 115089756
[2-(1-propan-2-ylpyrrolidin-3-yl)-1,3-thiazol-5-yl]methanamine
CID 115089816

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6E)-5-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]methyl]-3-(1-pyridin-4-ylethoxy)nona-2,4,6-trien-2-amine?
The IUPAC name of (2Z,4Z,6E)-5-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]methyl]-3-(1-pyridin-4-ylethoxy)nona-2,4,6-trien-2-amine (CID 167134898) is (2Z,4Z,6E)-5-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]methyl]-3-(1-pyridin-4-ylethoxy)nona-2,4,6-trien-2-amine.
What is the SMILES notation for (2Z,4Z,6E)-5-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]methyl]-3-(1-pyridin-4-ylethoxy)nona-2,4,6-trien-2-amine?
The canonical SMILES for (2Z,4Z,6E)-5-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]methyl]-3-(1-pyridin-4-ylethoxy)nona-2,4,6-trien-2-amine is CC/C=C/C(=C\C(OC(C)c1ccncc1)=C(/C)N)Cc1cnc(C2CCN(C)CC2)s1.
What is the InChIKey of (2Z,4Z,6E)-5-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]methyl]-3-(1-pyridin-4-ylethoxy)nona-2,4,6-trien-2-amine?
The InChIKey is LBIIHQLICYDHCV-STTXQYISSA-N. The full InChI is InChI=1S/C26H36N4OS/c1-5-6-7-21(16-24-18-29-26(32-24)23-10-14-30(4)15-11-23)17-25(19(2)27)31-20(3)22-8-12-28-13-9-22/h6-9,12-13,17-18,20,23H,5,10-11,14-16,27H2,1-4H3/b7-6+,21-17+,25-19-.
What are the key properties of (2Z,4Z,6E)-5-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]methyl]-3-(1-pyridin-4-ylethoxy)nona-2,4,6-trien-2-amine?
(2Z,4Z,6E)-5-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]methyl]-3-(1-pyridin-4-ylethoxy)nona-2,4,6-trien-2-amine has a molecular weight of 452.67 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6E)-5-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]methyl]-3-(1-pyridin-4-ylethoxy)nona-2,4,6-trien-2-amine is sourced from PubChem (CID 167134898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).