[2-ethynyl-4-[5-[2-(2-methylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone

C27H28N2OS — CID 134273255

IUPAC[2-ethynyl-4-[5-[2-(2-methylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone
SMILESC#Cc1cc(-c2csc(-c3ccnc(CC(C)C)c3)c2)ccc1C(=O)N1CCCCC1
InChIInChI=1S/C27H28N2OS/c1-4-20-15-21(8-9-25(20)27(30)29-12-6-5-7-13-29)23-17-26(31-18-23)22-10-11-28-24(16-22)14-19(2)3/h1,8-11,15-19H,5-7,12-14H2,2-3H3
InChIKeyTYBDRAZDUOBUJV-UHFFFAOYSA-N
MW428.60 g/mol
LogP6.28
Rot. Bonds5

About [2-ethynyl-4-[5-[2-(2-methylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone

[2-ethynyl-4-[5-[2-(2-methylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone (PubChem CID 134273255) has the molecular formula C27H28N2OS and a molecular weight of 428.60 g/mol. Its IUPAC name is [2-ethynyl-4-[5-[2-(2-methylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-ethynyl-4-[5-[2-(2-methylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone
PubChem CID134273255
Molecular FormulaC27H28N2OS
Molecular Weight428.60 g/mol
Exact Mass428.19
IUPAC Name[2-ethynyl-4-[5-[2-(2-methylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone
SMILESC#Cc1cc(-c2csc(-c3ccnc(CC(C)C)c3)c2)ccc1C(=O)N1CCCCC1
InChIInChI=1S/C27H28N2OS/c1-4-20-15-21(8-9-25(20)27(30)29-12-6-5-7-13-29)23-17-26(31-18-23)22-10-11-28-24(16-22)14-19(2)3/h1,8-11,15-19H,5-7,12-14H2,2-3H3
InChIKeyTYBDRAZDUOBUJV-UHFFFAOYSA-N
XLogP6.28
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-ethynyl-4-[5-[2-(2-methylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [2-ethynyl-4-[5-[2-(2-methylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone (CID 134273255) is [2-ethynyl-4-[5-[2-(2-methylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-ethynyl-4-[5-[2-(2-methylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-ethynyl-4-[5-[2-(2-methylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone is C#Cc1cc(-c2csc(-c3ccnc(CC(C)C)c3)c2)ccc1C(=O)N1CCCCC1.
What is the InChIKey of [2-ethynyl-4-[5-[2-(2-methylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is TYBDRAZDUOBUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2OS/c1-4-20-15-21(8-9-25(20)27(30)29-12-6-5-7-13-29)23-17-26(31-18-23)22-10-11-28-24(16-22)14-19(2)3/h1,8-11,15-19H,5-7,12-14H2,2-3H3.
What are the key properties of [2-ethynyl-4-[5-[2-(2-methylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone?
[2-ethynyl-4-[5-[2-(2-methylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 428.60 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethynyl-4-[5-[2-(2-methylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 134273255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).