(E)-N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C25H27N3O3S — CID 55679256

About (E)-N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

(E)-N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 55679256) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is (E)-N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 55679256
• Molecular Formula: C25H27N3O3S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.18
• IUPAC Name: (E)-N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• SMILES: Cc1nc(COc2ccccc2/C=C/C(=O)NCc2ccnc(OC3CCCC3)c2)cs1
• InChI: InChI=1S/C25H27N3O3S/c1-18-28-21(17-32-18)16-30-23-9-5-2-6-20(23)10-11-24(29)27-15-19-12-13-26-25(14-19)31-22-7-3-4-8-22/h2,5-6,9-14,17,22H,3-4,7-8,15-16H2,1H3,(H,27,29)/b11-10+
• InChIKey: NCJSCDGOSDESPS-ZHACJKMWSA-N
• XLogP: 5.08
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 55679256) is (E)-N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1nc(COc2ccccc2/C=C/C(=O)NCc2ccnc(OC3CCCC3)c2)cs1.

What is the InChIKey of (E)-N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The InChIKey is NCJSCDGOSDESPS-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-18-28-21(17-32-18)16-30-23-9-5-2-6-20(23)10-11-24(29)27-15-19-12-13-26-25(14-19)31-22-7-3-4-8-22/h2,5-6,9-14,17,22H,3-4,7-8,15-16H2,1H3,(H,27,29)/b11-10+.

What are the key properties of (E)-N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

(E)-N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 449.58 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 55679256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).