4-[1-[(5-ethyl-2-pyridinyl)methyl]-4-phenylpiperidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine

C25H30N4S — CID 165421744

IUPAC4-[1-[(5-ethyl-2-pyridinyl)methyl]-4-phenylpiperidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine
SMILESC=CCNc1nc(C2(c3ccccc3)CCN(Cc3ccc(CC)cn3)CC2)cs1
InChIInChI=1S/C25H30N4S/c1-3-14-26-24-28-23(19-30-24)25(21-8-6-5-7-9-21)12-15-29(16-13-25)18-22-11-10-20(4-2)17-27-22/h3,5-11,17,19H,1,4,12-16,18H2,2H3,(H,26,28)
InChIKeyZCNXAPRSDAHWQH-UHFFFAOYSA-N
MW418.61 g/mol
LogP5.28
Rot. Bonds8

About 4-[1-[(5-ethyl-2-pyridinyl)methyl]-4-phenylpiperidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine

4-[1-[(5-ethyl-2-pyridinyl)methyl]-4-phenylpiperidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine (PubChem CID 165421744) has the molecular formula C25H30N4S and a molecular weight of 418.61 g/mol. Its IUPAC name is 4-[1-[(5-ethyl-2-pyridinyl)methyl]-4-phenylpiperidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[1-[(5-ethyl-2-pyridinyl)methyl]-4-phenylpiperidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine
PubChem CID165421744
Molecular FormulaC25H30N4S
Molecular Weight418.61 g/mol
Exact Mass418.22
IUPAC Name4-[1-[(5-ethyl-2-pyridinyl)methyl]-4-phenylpiperidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine
SMILESC=CCNc1nc(C2(c3ccccc3)CCN(Cc3ccc(CC)cn3)CC2)cs1
InChIInChI=1S/C25H30N4S/c1-3-14-26-24-28-23(19-30-24)25(21-8-6-5-7-9-21)12-15-29(16-13-25)18-22-11-10-20(4-2)17-27-22/h3,5-11,17,19H,1,4,12-16,18H2,2H3,(H,26,28)
InChIKeyZCNXAPRSDAHWQH-UHFFFAOYSA-N
XLogP5.28
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-ethyl-2-pyridinyl)methyl]-4-phenylpiperidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine?
The IUPAC name of 4-[1-[(5-ethyl-2-pyridinyl)methyl]-4-phenylpiperidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine (CID 165421744) is 4-[1-[(5-ethyl-2-pyridinyl)methyl]-4-phenylpiperidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[1-[(5-ethyl-2-pyridinyl)methyl]-4-phenylpiperidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[1-[(5-ethyl-2-pyridinyl)methyl]-4-phenylpiperidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine is C=CCNc1nc(C2(c3ccccc3)CCN(Cc3ccc(CC)cn3)CC2)cs1.
What is the InChIKey of 4-[1-[(5-ethyl-2-pyridinyl)methyl]-4-phenylpiperidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine?
The InChIKey is ZCNXAPRSDAHWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4S/c1-3-14-26-24-28-23(19-30-24)25(21-8-6-5-7-9-21)12-15-29(16-13-25)18-22-11-10-20(4-2)17-27-22/h3,5-11,17,19H,1,4,12-16,18H2,2H3,(H,26,28).
What are the key properties of 4-[1-[(5-ethyl-2-pyridinyl)methyl]-4-phenylpiperidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine?
4-[1-[(5-ethyl-2-pyridinyl)methyl]-4-phenylpiperidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine has a molecular weight of 418.61 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-ethyl-2-pyridinyl)methyl]-4-phenylpiperidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine is sourced from PubChem (CID 165421744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).