1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-(4-chlorophenyl)piperidine-4-carboxamide

C25H23ClN4O2S — CID 50843254

IUPAC1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-(4-chlorophenyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C1CCN(c2nc3ccsc3c(=O)n2Cc2ccccc2)CC1
InChIInChI=1S/C25H23ClN4O2S/c26-19-6-8-20(9-7-19)27-23(31)18-10-13-29(14-11-18)25-28-21-12-15-33-22(21)24(32)30(25)16-17-4-2-1-3-5-17/h1-9,12,15,18H,10-11,13-14,16H2,(H,27,31)
InChIKeyZMTRVTBSXJMBFU-UHFFFAOYSA-N
MW479.01 g/mol
LogP5.01
Rot. Bonds5

About 1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-(4-chlorophenyl)piperidine-4-carboxamide

1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-(4-chlorophenyl)piperidine-4-carboxamide (PubChem CID 50843254) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is 1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-(4-chlorophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-(4-chlorophenyl)piperidine-4-carboxamide
PubChem CID50843254
Molecular FormulaC25H23ClN4O2S
Molecular Weight479.01 g/mol
Exact Mass478.12
IUPAC Name1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-(4-chlorophenyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C1CCN(c2nc3ccsc3c(=O)n2Cc2ccccc2)CC1
InChIInChI=1S/C25H23ClN4O2S/c26-19-6-8-20(9-7-19)27-23(31)18-10-13-29(14-11-18)25-28-21-12-15-33-22(21)24(32)30(25)16-17-4-2-1-3-5-17/h1-9,12,15,18H,10-11,13-14,16H2,(H,27,31)
InChIKeyZMTRVTBSXJMBFU-UHFFFAOYSA-N
XLogP5.01
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.01
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-(4-chlorophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-(4-chlorophenyl)piperidine-4-carboxamide (CID 50843254) is 1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-(4-chlorophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-(4-chlorophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-(4-chlorophenyl)piperidine-4-carboxamide is O=C(Nc1ccc(Cl)cc1)C1CCN(c2nc3ccsc3c(=O)n2Cc2ccccc2)CC1.
What is the InChIKey of 1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-(4-chlorophenyl)piperidine-4-carboxamide?
The InChIKey is ZMTRVTBSXJMBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c26-19-6-8-20(9-7-19)27-23(31)18-10-13-29(14-11-18)25-28-21-12-15-33-22(21)24(32)30(25)16-17-4-2-1-3-5-17/h1-9,12,15,18H,10-11,13-14,16H2,(H,27,31).
What are the key properties of 1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-(4-chlorophenyl)piperidine-4-carboxamide?
1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-(4-chlorophenyl)piperidine-4-carboxamide has a molecular weight of 479.01 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-N-(4-chlorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 50843254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).