[3-chloro-4-[5-[2-(2,2-dimethylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone

C26H29ClN2OS — CID 134263548

IUPAC[3-chloro-4-[5-[2-(2,2-dimethylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone
SMILESCC(C)(C)Cc1cc(-c2cc(-c3ccc(C(=O)N4CCCCC4)cc3Cl)cs2)ccn1
InChIInChI=1S/C26H29ClN2OS/c1-26(2,3)16-21-13-18(9-10-28-21)24-15-20(17-31-24)22-8-7-19(14-23(22)27)25(30)29-11-5-4-6-12-29/h7-10,13-15,17H,4-6,11-12,16H2,1-3H3
InChIKeyZXXQPDNHZGQBAH-UHFFFAOYSA-N
MW453.05 g/mol
LogP7.35
Rot. Bonds4

About [3-chloro-4-[5-[2-(2,2-dimethylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone

[3-chloro-4-[5-[2-(2,2-dimethylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone (PubChem CID 134263548) has the molecular formula C26H29ClN2OS and a molecular weight of 453.05 g/mol. Its IUPAC name is [3-chloro-4-[5-[2-(2,2-dimethylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-chloro-4-[5-[2-(2,2-dimethylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone
PubChem CID134263548
Molecular FormulaC26H29ClN2OS
Molecular Weight453.05 g/mol
Exact Mass452.17
IUPAC Name[3-chloro-4-[5-[2-(2,2-dimethylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone
SMILESCC(C)(C)Cc1cc(-c2cc(-c3ccc(C(=O)N4CCCCC4)cc3Cl)cs2)ccn1
InChIInChI=1S/C26H29ClN2OS/c1-26(2,3)16-21-13-18(9-10-28-21)24-15-20(17-31-24)22-8-7-19(14-23(22)27)25(30)29-11-5-4-6-12-29/h7-10,13-15,17H,4-6,11-12,16H2,1-3H3
InChIKeyZXXQPDNHZGQBAH-UHFFFAOYSA-N
XLogP7.35
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.05
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[5-[2-(2,2-dimethylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-chloro-4-[5-[2-(2,2-dimethylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone (CID 134263548) is [3-chloro-4-[5-[2-(2,2-dimethylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-chloro-4-[5-[2-(2,2-dimethylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-chloro-4-[5-[2-(2,2-dimethylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone is CC(C)(C)Cc1cc(-c2cc(-c3ccc(C(=O)N4CCCCC4)cc3Cl)cs2)ccn1.
What is the InChIKey of [3-chloro-4-[5-[2-(2,2-dimethylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is ZXXQPDNHZGQBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2OS/c1-26(2,3)16-21-13-18(9-10-28-21)24-15-20(17-31-24)22-8-7-19(14-23(22)27)25(30)29-11-5-4-6-12-29/h7-10,13-15,17H,4-6,11-12,16H2,1-3H3.
What are the key properties of [3-chloro-4-[5-[2-(2,2-dimethylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone?
[3-chloro-4-[5-[2-(2,2-dimethylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 453.05 g/mol, XLogP of 7.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[5-[2-(2,2-dimethylpropyl)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 134263548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).