N-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide

C26H26N4O3S — CID 50843225

IUPACN-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3nc4ccsc4c(=O)n3-c3ccccc3)CC2)cc1
InChIInChI=1S/C26H26N4O3S/c1-33-21-9-7-18(8-10-21)17-27-24(31)19-11-14-29(15-12-19)26-28-22-13-16-34-23(22)25(32)30(26)20-5-3-2-4-6-20/h2-10,13,16,19H,11-12,14-15,17H2,1H3,(H,27,31)
InChIKeyISYJZNGLEIENTQ-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.99
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide

N-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 50843225) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID50843225
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC NameN-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3nc4ccsc4c(=O)n3-c3ccccc3)CC2)cc1
InChIInChI=1S/C26H26N4O3S/c1-33-21-9-7-18(8-10-21)17-27-24(31)19-11-14-29(15-12-19)26-28-22-13-16-34-23(22)25(32)30(26)20-5-3-2-4-6-20/h2-10,13,16,19H,11-12,14-15,17H2,1H3,(H,27,31)
InChIKeyISYJZNGLEIENTQ-UHFFFAOYSA-N
XLogP3.99
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide (CID 50843225) is N-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide is COc1ccc(CNC(=O)C2CCN(c3nc4ccsc4c(=O)n3-c3ccccc3)CC2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is ISYJZNGLEIENTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-33-21-9-7-18(8-10-21)17-27-24(31)19-11-14-29(15-12-19)26-28-22-13-16-34-23(22)25(32)30(26)20-5-3-2-4-6-20/h2-10,13,16,19H,11-12,14-15,17H2,1H3,(H,27,31).
What are the key properties of N-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide?
N-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-1-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 50843225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).