1-(4-pyrimidin-5-ylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide

C22H22N4O2S — CID 134802882

IUPAC1-(4-pyrimidin-5-ylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1cccs1)C1CCN(C(=O)c2ccc(-c3cncnc3)cc2)CC1
InChIInChI=1S/C22H22N4O2S/c27-21(25-14-20-2-1-11-29-20)17-7-9-26(10-8-17)22(28)18-5-3-16(4-6-18)19-12-23-15-24-13-19/h1-6,11-13,15,17H,7-10,14H2,(H,25,27)
InChIKeyTZNLUTCFKBLJIK-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.37
Rot. Bonds5

About 1-(4-pyrimidin-5-ylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide

1-(4-pyrimidin-5-ylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 134802882) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-(4-pyrimidin-5-ylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-pyrimidin-5-ylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
PubChem CID134802882
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name1-(4-pyrimidin-5-ylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1cccs1)C1CCN(C(=O)c2ccc(-c3cncnc3)cc2)CC1
InChIInChI=1S/C22H22N4O2S/c27-21(25-14-20-2-1-11-29-20)17-7-9-26(10-8-17)22(28)18-5-3-16(4-6-18)19-12-23-15-24-13-19/h1-6,11-13,15,17H,7-10,14H2,(H,25,27)
InChIKeyTZNLUTCFKBLJIK-UHFFFAOYSA-N
XLogP3.37
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-5-ylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-pyrimidin-5-ylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide (CID 134802882) is 1-(4-pyrimidin-5-ylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-pyrimidin-5-ylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-pyrimidin-5-ylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide is O=C(NCc1cccs1)C1CCN(C(=O)c2ccc(-c3cncnc3)cc2)CC1.
What is the InChIKey of 1-(4-pyrimidin-5-ylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is TZNLUTCFKBLJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c27-21(25-14-20-2-1-11-29-20)17-7-9-26(10-8-17)22(28)18-5-3-16(4-6-18)19-12-23-15-24-13-19/h1-6,11-13,15,17H,7-10,14H2,(H,25,27).
What are the key properties of 1-(4-pyrimidin-5-ylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
1-(4-pyrimidin-5-ylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-5-ylbenzoyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 134802882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).