1-(4-methylphenyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-thiophen-2-ylpiperidin-2-one

C25H27N5O2S — CID 112789377

IUPAC1-(4-methylphenyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-thiophen-2-ylpiperidin-2-one
SMILESCc1ccc(N2C(=O)CCC(C(=O)N3CCN(c4ncccn4)CC3)C2c2cccs2)cc1
InChIInChI=1S/C25H27N5O2S/c1-18-5-7-19(8-6-18)30-22(31)10-9-20(23(30)21-4-2-17-33-21)24(32)28-13-15-29(16-14-28)25-26-11-3-12-27-25/h2-8,11-12,17,20,23H,9-10,13-16H2,1H3
InChIKeyAQYRCERQULLNMB-UHFFFAOYSA-N
MW461.59 g/mol
LogP3.68
Rot. Bonds4

About 1-(4-methylphenyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-thiophen-2-ylpiperidin-2-one

1-(4-methylphenyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-thiophen-2-ylpiperidin-2-one (PubChem CID 112789377) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-thiophen-2-ylpiperidin-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-thiophen-2-ylpiperidin-2-one
PubChem CID112789377
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name1-(4-methylphenyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-thiophen-2-ylpiperidin-2-one
SMILESCc1ccc(N2C(=O)CCC(C(=O)N3CCN(c4ncccn4)CC3)C2c2cccs2)cc1
InChIInChI=1S/C25H27N5O2S/c1-18-5-7-19(8-6-18)30-22(31)10-9-20(23(30)21-4-2-17-33-21)24(32)28-13-15-29(16-14-28)25-26-11-3-12-27-25/h2-8,11-12,17,20,23H,9-10,13-16H2,1H3
InChIKeyAQYRCERQULLNMB-UHFFFAOYSA-N
XLogP3.68
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-thiophen-2-ylpiperidin-2-one?
The IUPAC name of 1-(4-methylphenyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-thiophen-2-ylpiperidin-2-one (CID 112789377) is 1-(4-methylphenyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-thiophen-2-ylpiperidin-2-one.
What is the SMILES notation for 1-(4-methylphenyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-thiophen-2-ylpiperidin-2-one?
The canonical SMILES for 1-(4-methylphenyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-thiophen-2-ylpiperidin-2-one is Cc1ccc(N2C(=O)CCC(C(=O)N3CCN(c4ncccn4)CC3)C2c2cccs2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-thiophen-2-ylpiperidin-2-one?
The InChIKey is AQYRCERQULLNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-18-5-7-19(8-6-18)30-22(31)10-9-20(23(30)21-4-2-17-33-21)24(32)28-13-15-29(16-14-28)25-26-11-3-12-27-25/h2-8,11-12,17,20,23H,9-10,13-16H2,1H3.
What are the key properties of 1-(4-methylphenyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-thiophen-2-ylpiperidin-2-one?
1-(4-methylphenyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-thiophen-2-ylpiperidin-2-one has a molecular weight of 461.59 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-thiophen-2-ylpiperidin-2-one is sourced from PubChem (CID 112789377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).